2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide

C15H15ClN2OS — CID 62497351

IUPAC2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
SMILESCCOc1cccc(Nc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2OS/c1-2-19-11-6-3-5-10(9-11)18-13-8-4-7-12(16)14(13)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20)
InChIKeyIWIJDCNIQQXVMR-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.12
Rot. Bonds5

About 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide

2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide (PubChem CID 62497351) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
PubChem CID62497351
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide
SMILESCCOc1cccc(Nc2cccc(Cl)c2C(N)=S)c1
InChIInChI=1S/C15H15ClN2OS/c1-2-19-11-6-3-5-10(9-11)18-13-8-4-7-12(16)14(13)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20)
InChIKeyIWIJDCNIQQXVMR-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-6-(3-ethoxyanilino)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

2-chloro-6-(3,5-dimethoxyanilino)benzenecarbothioamide
CID 62501088
3-(2-carbamothioyl-3-chloroanilino)benzamide
CID 107811431
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
2-fluoro-6-(3-methoxyanilino)benzenecarbothioamide
CID 79513512
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2,6-dichloro-N-(3-ethoxyphenyl)-4-fluoroaniline
CID 141222673
5-chloro-2-(3-ethoxyanilino)benzoic acid
CID 63538185
2-chloro-6-(2,4-difluoroanilino)benzenecarbothioamide
CID 62501097
2-N-(3-ethoxyphenyl)-4-fluorobenzene-1,2-diamine
CID 62377477
4-carbamothioyl-N-(3-ethoxyphenyl)benzamide
CID 61242679
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide (CID 62497351) is 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide is CCOc1cccc(Nc2cccc(Cl)c2C(N)=S)c1.
What is the InChIKey of 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide?
The InChIKey is IWIJDCNIQQXVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-2-19-11-6-3-5-10(9-11)18-13-8-4-7-12(16)14(13)15(17)20/h3-9,18H,2H2,1H3,(H2,17,20).
What are the key properties of 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide?
2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-ethoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 62497351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).