5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide

C14H14ClN3S — CID 55080089

IUPAC5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccc(Cl)cc1C(N)=S)c1cccnc1
InChIInChI=1S/C14H14ClN3S/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(15)7-12(13)14(16)19/h2-9,18H,1H3,(H2,16,19)
InChIKeyGLZBHQBWPHJRDV-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.54
Rot. Bonds4

About 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide

5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide (PubChem CID 55080089) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
PubChem CID55080089
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccc(Cl)cc1C(N)=S)c1cccnc1
InChIInChI=1S/C14H14ClN3S/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(15)7-12(13)14(16)19/h2-9,18H,1H3,(H2,16,19)
InChIKeyGLZBHQBWPHJRDV-UHFFFAOYSA-N
XLogP3.54
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367935
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
2,5-dichloro-N-(1-pyridin-3-ylethyl)benzamide
CID 18168780
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
5-methyl-2-(1-pyridin-3-ylethylamino)benzoic acid
CID 62514651
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzamide
CID 62495061
6-(1-pyridin-3-ylethylamino)pyridine-2-carbothioamide
CID 64588051
5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
CID 63010770
2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 43524170
2-fluoro-N-(1-pyridin-3-ylethyl)aniline
CID 43194891
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide (CID 55080089) is 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide is CC(Nc1ccc(Cl)cc1C(N)=S)c1cccnc1.
What is the InChIKey of 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The InChIKey is GLZBHQBWPHJRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-9(10-3-2-6-17-8-10)18-13-5-4-11(15)7-12(13)14(16)19/h2-9,18H,1H3,(H2,16,19).
What are the key properties of 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide has a molecular weight of 291.81 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 55080089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).