2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide

C15H15ClN2S — CID 57068846

IUPAC2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide
SMILESCN(C)C(=S)c1cc(Cl)cnc1Cc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-18(2)15(19)13-9-12(16)10-17-14(13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyNZYODPBLMYAMLA-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.56
Rot. Bonds3

About 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide

2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide (PubChem CID 57068846) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide
PubChem CID57068846
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide
SMILESCN(C)C(=S)c1cc(Cl)cnc1Cc1ccccc1
InChIInChI=1S/C15H15ClN2S/c1-18(2)15(19)13-9-12(16)10-17-14(13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3
InChIKeyNZYODPBLMYAMLA-UHFFFAOYSA-N
XLogP3.56
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-ethyl-2-[(3-fluorophenyl)methyl]pyridine-3-carboxamide
CID 175249083
2-benzyl-3,4,5-trichloropyridine
CID 173468894
5-chloro-2-[(1-methyl-7-phenylindol-5-yl)methyl]pyridine-3-carboxylic acid
CID 158131529
4-[(1S)-1-[[5-chloro-2-[(3-chlorophenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905391
4-[(1S)-1-[[5-chloro-2-[(3-methoxyphenyl)methyl]pyridine-3-carbonyl]amino]ethyl]benzoic acid
CID 58905319
2-benzyl-5-chloro-1H-pyrrolo[2,3-b]pyridine
CID 170986716
2-(2-benzyl-6-chloroimidazo[4,5-b]pyridin-3-yl)ethanol
CID 82150820
2-benzylpyridine-3-carboxamide;dihydrochloride
CID 141007334
3,5-dichloro-2-[(2-chlorophenyl)methyl]pyridine
CID 121010447
5-benzyl-2-chloropyridin-3-amine
CID 115031060
3-benzyl-6-chloro-4-methylpyridazine
CID 71445564
2-benzylbenzenecarbothioyl chloride
CID 21317460

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide (CID 57068846) is 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide is CN(C)C(=S)c1cc(Cl)cnc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide?
The InChIKey is NZYODPBLMYAMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-18(2)15(19)13-9-12(16)10-17-14(13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide?
2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide has a molecular weight of 290.82 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-chloro-N,N-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 57068846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).