5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide

C15H15ClN2OS — CID 62495055

IUPAC5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
SMILESCOCc1ccccc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-7-6-11(16)8-12(14)15(17)20/h2-8,18H,9H2,1H3,(H2,17,20)
InChIKeyURHMVBBXHXYUJD-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.86
Rot. Bonds5

About 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide

5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide (PubChem CID 62495055) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
PubChem CID62495055
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide
SMILESCOCc1ccccc1Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H15ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-7-6-11(16)8-12(14)15(17)20/h2-8,18H,9H2,1H3,(H2,17,20)
InChIKeyURHMVBBXHXYUJD-UHFFFAOYSA-N
XLogP3.86
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide 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

5-chloro-2-(2-chloroanilino)benzenecarbothioamide
CID 55223289
5-chloro-2-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 62492832
5-chloro-2-(2,3-dichloroanilino)benzenecarbothioamide
CID 63518190
5-chloro-2-(2,3-difluoroanilino)benzenecarbothioamide
CID 62494029
5-chloro-2-[(2-methyl-3-pyridinyl)amino]benzenecarbothioamide
CID 79044071
5-chloro-2-[(2-fluorophenyl)methylamino]benzenecarbothioamide
CID 62494181
2-(5-bromo-2-methoxyanilino)-5-chlorobenzenecarbothioamide
CID 63518556
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 61038504
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635512

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide (CID 62495055) is 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide is COCc1ccccc1Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide?
The InChIKey is URHMVBBXHXYUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-19-9-10-4-2-3-5-13(10)18-14-7-6-11(16)8-12(14)15(17)20/h2-8,18H,9H2,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide?
5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(methoxymethyl)anilino]benzenecarbothioamide is sourced from PubChem (CID 62495055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).