(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid

C10H12ClNO2S — CID 115170143

IUPAC(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1ccc(CN(C)C(=O)S)c(Cl)c1
InChIInChI=1S/C10H12ClNO2S/c1-12(10(13)15)6-7-3-4-8(14-2)5-9(7)11/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyYNACHKJURYLTCB-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.83
Rot. Bonds3

About (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid

(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid (PubChem CID 115170143) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid.

Molecular Properties

Compound Name(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
PubChem CID115170143
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid
SMILESCOc1ccc(CN(C)C(=O)S)c(Cl)c1
InChIInChI=1S/C10H12ClNO2S/c1-12(10(13)15)6-7-3-4-8(14-2)5-9(7)11/h3-5H,6H2,1-2H3,(H,13,15)
InChIKeyYNACHKJURYLTCB-UHFFFAOYSA-N
XLogP2.83
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2-chloro-4-methoxyphenyl)methyl-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

(2,4-dimethoxyphenyl)methyl-methylcarbamothioic S-acid
CID 115170104
[(2-chloro-4-methoxyphenyl)methyl-methylamino]methanethiol
CID 115228107
1-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 111824359
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide
CID 115176047
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
2-(2-chloro-4-methoxyphenyl)-N,N-diethylacetamide
CID 110769985
2-(2-chloro-4-methoxyphenyl)-N-methylacetamide
CID 18456580
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
2-(3,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylacetamide
CID 36999617
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 115131113
2-chloro-N-[(2-hydroxy-4-methoxyphenyl)methyl]-N-methylacetamide
CID 82110242
3-[(2-chloro-4-methoxyphenyl)methyl-methylamino]propane-1,2-diol
CID 115122219

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid?
The IUPAC name of (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid (CID 115170143) is (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid.
What is the SMILES notation for (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid?
The canonical SMILES for (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid is COc1ccc(CN(C)C(=O)S)c(Cl)c1.
What is the InChIKey of (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid?
The InChIKey is YNACHKJURYLTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-12(10(13)15)6-7-3-4-8(14-2)5-9(7)11/h3-5H,6H2,1-2H3,(H,13,15).
What are the key properties of (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid?
(2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid has a molecular weight of 245.73 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-methoxyphenyl)methyl-methylcarbamothioic S-acid is sourced from PubChem (CID 115170143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).