N-(3-chloro-4-pyridinyl)benzenecarbothioamide

C12H9ClN2S — CID 14003969

IUPACN-(3-chloro-4-pyridinyl)benzenecarbothioamide
SMILESS=C(Nc1ccncc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClN2S/c13-10-8-14-7-6-11(10)15-12(16)9-4-2-1-3-5-9/h1-8H,(H,14,15,16)
InChIKeySMNBKOOEJIVTSX-UHFFFAOYSA-N
MW248.74 g/mol
LogP3.52
Rot. Bonds2

About N-(3-chloro-4-pyridinyl)benzenecarbothioamide

N-(3-chloro-4-pyridinyl)benzenecarbothioamide (PubChem CID 14003969) has the molecular formula C12H9ClN2S and a molecular weight of 248.74 g/mol. Its IUPAC name is N-(3-chloro-4-pyridinyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-pyridinyl)benzenecarbothioamide
PubChem CID14003969
Molecular FormulaC12H9ClN2S
Molecular Weight248.74 g/mol
Exact Mass248.02
IUPAC NameN-(3-chloro-4-pyridinyl)benzenecarbothioamide
SMILESS=C(Nc1ccncc1Cl)c1ccccc1
InChIInChI=1S/C12H9ClN2S/c13-10-8-14-7-6-11(10)15-12(16)9-4-2-1-3-5-9/h1-8H,(H,14,15,16)
InChIKeySMNBKOOEJIVTSX-UHFFFAOYSA-N
XLogP3.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-phenylpyridin-4-amine
CID 53468349
2-[(3-chloro-4-pyridinyl)amino]-1-phenylethanol
CID 79839104
(benzenecarbonothioylamino)-(pyridine-3-carbonyl)azanide;chlorocopper(1+)
CID 163184768
3-chloro-N-(3-phenylpropyl)pyridin-4-amine
CID 79770520
N-(4-chlorophenyl)pyridine-4-carbothioamide
CID 5377193
N-(2-chlorophenyl)-3-hydroxypyridine-4-carboxamide
CID 81443413
N-(3-chloro-4-pyridinyl)-1-phenylethane-1,2-diamine
CID 79840947
pyridine-3-carbothioylcarbamic acid
CID 123277639
2-[(3-chloro-4-pyridinyl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107849460
1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
CID 4198960
2-[(3-chloro-4-pyridinyl)amino]-N-methylacetamide
CID 79840144
3-chloro-N-[1-(2-chlorophenyl)ethyl]pyridin-4-amine
CID 79769972

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-pyridinyl)benzenecarbothioamide?
The IUPAC name of N-(3-chloro-4-pyridinyl)benzenecarbothioamide (CID 14003969) is N-(3-chloro-4-pyridinyl)benzenecarbothioamide.
What is the SMILES notation for N-(3-chloro-4-pyridinyl)benzenecarbothioamide?
The canonical SMILES for N-(3-chloro-4-pyridinyl)benzenecarbothioamide is S=C(Nc1ccncc1Cl)c1ccccc1.
What is the InChIKey of N-(3-chloro-4-pyridinyl)benzenecarbothioamide?
The InChIKey is SMNBKOOEJIVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2S/c13-10-8-14-7-6-11(10)15-12(16)9-4-2-1-3-5-9/h1-8H,(H,14,15,16).
What are the key properties of N-(3-chloro-4-pyridinyl)benzenecarbothioamide?
N-(3-chloro-4-pyridinyl)benzenecarbothioamide has a molecular weight of 248.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-pyridinyl)benzenecarbothioamide is sourced from PubChem (CID 14003969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).