3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide

C16H17ClN2OS — CID 106261370

IUPAC3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccccc1CCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-11(15)8-9-19-14-7-6-12(16(18)21)10-13(14)17/h2-7,10,19H,8-9H2,1H3,(H2,18,21)
InChIKeyHNHQRMVYJDAAJP-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.64
Rot. Bonds6

About 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide

3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 106261370) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID106261370
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1ccccc1CCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-11(15)8-9-19-14-7-6-12(16(18)21)10-13(14)17/h2-7,10,19H,8-9H2,1H3,(H2,18,21)
InChIKeyHNHQRMVYJDAAJP-UHFFFAOYSA-N
XLogP3.64
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]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-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,4-diamine
CID 106259764
4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261364
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzonitrile
CID 106261278
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
3-chloro-4-(4-fluoro-2-methoxyanilino)benzenecarbothioamide
CID 63087463
2-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 106259814
3-chloro-4-(3,4-dimethoxyanilino)benzenecarbothioamide
CID 63086601
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide (CID 106261370) is 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide is COc1ccccc1CCNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is HNHQRMVYJDAAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-20-15-5-3-2-4-11(15)8-9-19-14-7-6-12(16(18)21)10-13(14)17/h2-7,10,19H,8-9H2,1H3,(H2,18,21).
What are the key properties of 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide?
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106261370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).