2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide

C15H14Cl2N2S — CID 62947787

IUPAC2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c16-11-3-1-10(2-4-11)7-8-19-12-5-6-13(15(18)20)14(17)9-12/h1-6,9,19H,7-8H2,(H2,18,20)
InChIKeyDGLARLCSYOTWGI-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.28
Rot. Bonds5

About 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide

2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide (PubChem CID 62947787) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
PubChem CID62947787
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C15H14Cl2N2S/c16-11-3-1-10(2-4-11)7-8-19-12-5-6-13(15(18)20)14(17)9-12/h1-6,9,19H,7-8H2,(H2,18,20)
InChIKeyDGLARLCSYOTWGI-UHFFFAOYSA-N
XLogP4.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[2-(4-chlorophenyl)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-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 62948957
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142
2-chloro-4-(5,5,5-trifluoropentylamino)benzenecarbothioamide
CID 115519923
2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 107277438
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
3-(4-carbamothioyl-3-chloroanilino)-N,N-dimethylpropanamide
CID 55153574
2-[2-(4-carbamothioyl-3-chloroanilino)ethoxy]acetamide
CID 106237332

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide (CID 62947787) is 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(NCCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide?
The InChIKey is DGLARLCSYOTWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c16-11-3-1-10(2-4-11)7-8-19-12-5-6-13(15(18)20)14(17)9-12/h1-6,9,19H,7-8H2,(H2,18,20).
What are the key properties of 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide?
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide has a molecular weight of 325.26 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62947787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).