2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide

C14H14ClN3S — CID 62948957

IUPAC2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)cc1Cl
InChIInChI=1S/C14H14ClN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeyFVXWJIVDGJSMOK-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.02
Rot. Bonds5

About 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide

2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (PubChem CID 62948957) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
PubChem CID62948957
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)cc1Cl
InChIInChI=1S/C14H14ClN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeyFVXWJIVDGJSMOK-UHFFFAOYSA-N
XLogP3.02
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(2-pyridin-3-ylethylamino)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-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
2-chloro-4-[2-(4-chlorophenyl)ethylamino]benzenecarbothioamide
CID 62947787
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
CID 55026530
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
2-chloro-4-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62949281
3,6-dichloro-N-(2-pyridin-3-ylethyl)pyridazine-4-carboxamide
CID 114038414

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (CID 62948957) is 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCc2cccnc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The InChIKey is FVXWJIVDGJSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19).
What are the key properties of 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 62948957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).