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Molecule
Methyl N-[[(Methoxycarbonyl)Amino](Methylthio)Methylene]Carbamate
CAS: 34840-23-8 · C6H10N2O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34840-23-8
- Molecular Formula
- C6H10N2O4S
- Molecular Mass
- 206.22 g/mol
Identifiers
CAS Registry Number
34840-23-8
SMILES
COC(=O)N=C(N=C(O)OC)SC
InChI Key
KHBXLYPOXVQKJG-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)
Names and Synonyms
- Methyl N-[[(Methoxycarbonyl)Amino](Methylthio)Methylene]Carbamate Synonym
- Carbamic acid, N-[[(methoxycarbonyl)amino](methylthio)methylene]-, methyl ester Synonym
- Carbamic acid, [[(methoxycarbonyl)amino](methylthio)methylene]-, methyl ester Synonym
- Carbamic acid, [(methylthio)methylidyne]di-, dimethyl ester Synonym
- Methyl N-[[(methoxycarbonyl)amino](methylthio)methylene]carbamate Synonym
- 1,3-Bis(methoxycarbonyl)-2-methylisothiourea Synonym
- 1,3-Bis(methoxycarbonyl)-S-methylisothiourea Synonym
- N,N-Di(methoxycarbonyl)-S-methylisothiourea Synonym
- Dimethyl 2-methylisothiourea-1,3-dicarboxylate Synonym
- N,N′-Bis(methoxycarbonyl)-S-methylisothiourea Synonym
- 1,3-Bis(carbomethoxy)-S-methylisothiourea Synonym
- 1,3-Dicarbomethoxy-S-methylisothiourea Synonym
- 1,3-Bis(methoxycarbonyl)-2-methyl-2-thiopseudourea Synonym
- NSC 160237 Synonym
- 1,3-Di(methoxycarbonyl)-2-methylisothiourea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.22 g/mol | CAS Common Chemistry |
| 206.22299999999998 g/mol | RDKit | |
| 206.223 g/mol | RDKit | |
| 206.216 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N=C(SC)NC(=O)OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=KHBXLYPOXVQKJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-102 °C | CAS Common Chemistry |
| Name | Methyl N-[[(methoxycarbonyl)amino](methylthio)methylene]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.48 Ų | RDKit |
| LogP | 1.0322 | RDKit |
| Molar Refractivity | 50.42780000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 206.0361278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 206.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10N2O4S.
