3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

C13H12ClN3S — CID 55141186

IUPAC3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ncccc1Cl
InChIInChI=1S/C13H12ClN3S/c1-17(13-11(14)6-3-7-16-13)10-5-2-4-9(8-10)12(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyGRHMSKUYHSYOCR-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.14
Rot. Bonds3

About 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide

3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (PubChem CID 55141186) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
PubChem CID55141186
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1ncccc1Cl
InChIInChI=1S/C13H12ClN3S/c1-17(13-11(14)6-3-7-16-13)10-5-2-4-9(8-10)12(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyGRHMSKUYHSYOCR-UHFFFAOYSA-N
XLogP3.14
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chloropyramine
CID 25295
Chloropyramine Hydrochloride
CID 80311
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
N-((4-chlorophenyl)methyl)pyridin-2-amine
CID 89881
1-(2-Chlorophenyl)-3-(pyridin-2-yl)thiourea
CID 972361
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971
1-(3,4-Dimethylphenyl)-3-(2-pyridinyl)thiourea
CID 2731041
Thiourea, N-(5-chloro-2-pyridinyl)-N'-(2-(4-(dimethylamino)-2,6-difluorophenyl)ethyl)-
CID 3001133
1-(5-Chloropyridin-2-yl)-3-[2-(2,4,6-trifluorophenyl)ethyl]thiourea
CID 5327628
HI-445
CID 3001929
1-(3-Chlorophenyl)-3-(3-methylpyridin-2-yl)urea
CID 836690
1-(3-Methylphenyl)-3-(2-pyridinyl)thiourea
CID 2730970

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide (CID 55141186) is 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1ncccc1Cl.
What is the InChIKey of 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The InChIKey is GRHMSKUYHSYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-17(13-11(14)6-3-7-16-13)10-5-2-4-9(8-10)12(15)18/h2-8H,1H3,(H2,15,18).
What are the key properties of 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide?
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide has a molecular weight of 277.78 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 55141186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).