2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid

C10H11NO2S2 — CID 12613570

IUPAC2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid
SMILESCN(C(=S)SCC(=O)O)c1ccccc1
InChIInChI=1S/C10H11NO2S2/c1-11(8-5-3-2-4-6-8)10(14)15-7-9(12)13/h2-6H,7H2,1H3,(H,12,13)
InChIKeyMVNDXIQHQVIAAQ-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.23
Rot. Bonds3

About 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid

2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid (PubChem CID 12613570) has the molecular formula C10H11NO2S2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid
PubChem CID12613570
Molecular FormulaC10H11NO2S2
Molecular Weight241.34 g/mol
Exact Mass241.02
IUPAC Name2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid
SMILESCN(C(=S)SCC(=O)O)c1ccccc1
InChIInChI=1S/C10H11NO2S2/c1-11(8-5-3-2-4-6-8)10(14)15-7-9(12)13/h2-6H,7H2,1H3,(H,12,13)
InChIKeyMVNDXIQHQVIAAQ-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(((Phenylamino)thioxomethyl)thio)-propanoic acid
CID 3004112
Acetyloxy-(4-(dimethylamino)phenyl)mercury
CID 16683026
Cyanomethyl N-methyl-N-phenylcarbamodithioate
CID 11543110
[(Phenylcarbamothioyl)sulfanyl]acetic acid
CID 12971001
N,N,N-Trimethylanilinium acetate
CID 13086340
4-Methyl-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylic acid
CID 660591
Ethyl 4-(methylsulfanyl)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 1486791
(2-anilino-2-oxoethyl) N,N-dimethylcarbamodithioate
CID 313663
Carbamodithioic acid, methylphenyl-, methyl ester
CID 10888869
3-[(3-Fluorophenyl)carbamothioylsulfanyl]propanoic acid
CID 3481241
2-[(4-Phenyl-5-sulfanylidene-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
CID 2080951
Methyl 4-(methylsulfanyl)-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxylate
CID 14290018

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid?
The IUPAC name of 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid (CID 12613570) is 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid.
What is the SMILES notation for 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid?
The canonical SMILES for 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid is CN(C(=S)SCC(=O)O)c1ccccc1.
What is the InChIKey of 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid?
The InChIKey is MVNDXIQHQVIAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S2/c1-11(8-5-3-2-4-6-8)10(14)15-7-9(12)13/h2-6H,7H2,1H3,(H,12,13).
What are the key properties of 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid?
2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid has a molecular weight of 241.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(phenyl)carbamothioyl]sulfanylacetic acid is sourced from PubChem (CID 12613570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).