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Methylthiouracil

CAS: 56-04-2 | C5H6N2OS

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 56-04-2
Molecular Formula: C5H6N2OS
Molecular Weight: 142.18300000000002 g/mol

Names and Synonyms:

Methylthiouracil
4(1H)-Pyrimidinone, 2,3-dihydro-6-methyl-2-thioxo-
Uracil, 6-methyl-2-thio-
2,3-Dihydro-6-methyl-2-thioxo-4(1H)-pyrimidinone
Alkiron
Antibason
Basecil
2-Mercapto-6-methylpyrimidin-4-one
Metacil
Methiacil
Methicil
Methiocil
6-Methyl-2-thio-2,4-(1H,3H)-pyrimidinedione
6-Methyl-2-thiouracil
Methylthiouracil
MTU
Muracil
Prostrumyl
Strumacil
Thimecil
6-Thio-4-methyluracil
Methacil
2-Mercapto-4-methyl-6-hydroxypyrimidine
6-Methyl-2-mercaptouracil
2-Mercapto-6-methylpyrimidyl-4-one
6-Methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine
4-Methyl-2-thiouracil
2-Thio-6-methyluracil
Thyreonorm
4-Hydroxy-2-mercapto-6-methylpyrimidine
Tiorale M
Thiothymin
Orcanon
Tiomeracil
2-Mercapto-6-methyl-4-pyrimidinol
4-Hydroxy-6-methyl-2-mercaptopyrimidine
Metiur
Tiotiron
Muracin
Thiothyron
Thiomecil
NSC 193526
Basethyrin
Thiuryl
USAF-EK 6454
Thiomidil
NSC 9378
Thioryl
Thyril
NSC 314271
4-Hydroxy-6-methylpyrimidine-2(1H)-thione
6-Methyl-2-thioxopyrimidin-4-one
2-Mercapto-6-methylpyrimidin-4(3H)-one

Identifiers:

SMILES:
Cc1cc(O)nc(S)n1
InChI:
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 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

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 142.18300000000002 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 142.020083812 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 9 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 4 count RDKit
Hydrogen Bond Donors 2 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 0 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 46.010000000000005 Ų RDKit

Physical Properties

Property Value Source
LogP 0.7793199999999998 RDKit
molecular_mass 142.18 g/mol Legacy Database
density 1.50 g/cm³ Legacy Database
cas-canonical-smile O=C1C=C(NC(=S)N1)C None Legacy Database
cas-density 1.498 g/cm3 None Legacy Database
cas-inchi InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9) None Legacy Database
cas-inchi-key InChIKey=HWGBHCRJGXAGEU-UHFFFAOYSA-N None Legacy Database
cas-melting-point 330 °C (decomp) None Legacy Database
cas-name Methylthiouracil None Legacy Database

Molar

Property Value Source
Molar Refractivity 35.6858 RDKit

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