(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid

C10H13NO3S — CID 88695990

IUPAC(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
SMILESCOc1ccc(N(C)C(=O)S)cc1OC
InChIInChI=1S/C10H13NO3S/c1-11(10(12)15)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,12,15)
InChIKeyBFRXEJLJNITNDV-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.19
Rot. Bonds3

About (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid

(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid (PubChem CID 88695990) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
PubChem CID88695990
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
SMILESCOc1ccc(N(C)C(=O)S)cc1OC
InChIInChI=1S/C10H13NO3S/c1-11(10(12)15)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,12,15)
InChIKeyBFRXEJLJNITNDV-UHFFFAOYSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-N-methyl-2-oxopropanamide
CID 86744650
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
N-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
N-(3,4-dimethoxyphenyl)-N-methylhydroxylamine
CID 88903555
2-amino-3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoic acid
CID 115179186
1-(3,4-dimethoxyphenyl)-3-(2-methoxyethyl)-1-methylurea
CID 110422993
N-(3,4-dimethoxyphenyl)-N-methylthiophene-2-carboxamide
CID 13176318
N-(3,4-dimethoxyphenyl)-2,3,4-trifluoro-N-methylbenzamide
CID 110425434
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
2-(3,4-dimethoxy-N-methylanilino)-2-methylpropanoic acid
CID 115127834
trans-(1S,2S)-N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 95302224

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid?
The IUPAC name of (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid (CID 88695990) is (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid.
What is the SMILES notation for (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid?
The canonical SMILES for (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid is COc1ccc(N(C)C(=O)S)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid?
The InChIKey is BFRXEJLJNITNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-11(10(12)15)7-4-5-8(13-2)9(6-7)14-3/h4-6H,1-3H3,(H,12,15).
What are the key properties of (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid?
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid has a molecular weight of 227.28 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-methylcarbamothioic S-acid is sourced from PubChem (CID 88695990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).