chempirical

1-(3-Carboxyphenyl)-2-thiourea

C8H8N2O2SCAS 37182-75-5196.22 g/mol

Open in Covalent MOL file
NHSH2NOOH
Carboxylic acid

Properties

Molecular formula
C8H8N2O2S
Molar mass
196.22 g/mol
Exact mass
196.0306 Da
logP
1.04Crippen estimate
Polar surface area
75.3 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
2

Identifiers

CAS number
37182-75-5
SMILES
C1=CC(=CC(=C1)NC(=S)N)C(=O)O
InChIKey
JRQJYVACDJEUDZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2S/c9-8(13)10-6-3-1-2-5(4-6)7(11)12/h1-4H,(H,11,12)(H3,9,10,13)

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Type any one amount. The others follow from the molar mass.

Work with 1-(3-Carboxyphenyl)-2-thiourea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Hydrazinobenzoic acid38235-71-162 % similar (3-Hydroxyphenyl)thiourea3394-05-656 % similar Isophthalic acid121-91-553 % similar Boc-3-aminobenzoic acid111331-82-952 % similar 3-(Trifluoromethyl)phenylthiourea1736-70-550 % similar 3-Aminobenzoic acid99-05-849 % similar Fmoc-3-aminobenzoic acid185116-42-146 % similar 3-Fluorobenzoic acid455-38-946 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

p-Tolylsulfonyldiazomethane1538-98-3 4-[(Aminothioxomethyl)amino]benzoic acid7366-56-5

Elsewhere

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