N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide

C15H13ClN2OS — CID 21448755

IUPACN-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide
SMILESCCC(=S)Nc1ccc(Cl)nc1C(=O)c1ccccc1
InChIInChI=1S/C15H13ClN2OS/c1-2-13(20)17-11-8-9-12(16)18-14(11)15(19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,17,20)
InChIKeyWJUVFPTVSLLNHE-UHFFFAOYSA-N
MW304.80 g/mol
LogP4.12
Rot. Bonds4

About N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide

N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide (PubChem CID 21448755) has the molecular formula C15H13ClN2OS and a molecular weight of 304.80 g/mol. Its IUPAC name is N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide.

Molecular Properties

Compound NameN-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide
PubChem CID21448755
Molecular FormulaC15H13ClN2OS
Molecular Weight304.80 g/mol
Exact Mass304.04
IUPAC NameN-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide
SMILESCCC(=S)Nc1ccc(Cl)nc1C(=O)c1ccccc1
InChIInChI=1S/C15H13ClN2OS/c1-2-13(20)17-11-8-9-12(16)18-14(11)15(19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,17,20)
InChIKeyWJUVFPTVSLLNHE-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzoyl-6-chloro-3-pyridinyl)benzamide
CID 21448723
5-[(2-benzoyl-6-chloro-3-pyridinyl)amino]-2-methylpent-1-en-3-one;methyl N-(2-benzoyl-6-chloro-3-pyridinyl)carbamate
CID 88822370
[6-chloro-3-(methylamino)-2-pyridinyl]-(4-ethoxyphenyl)methanone
CID 21448713
4-chloro-N-[6-chloro-2-(2-chlorobenzoyl)-3-pyridinyl]benzamide
CID 21448734
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572
N-(6-chloropyridazin-3-yl)benzamide
CID 13125576
ethyl 2-(4-amino-2-benzoyl-6-chloro-3-pyridinyl)acetate
CID 88847411
(4-benzoylphthalazin-1-yl)-phenylmethanone
CID 21134746
3,6-dichloro-N-(2-methylphenyl)pyridine-2-carboxamide
CID 26914379
[(2-amino-6-chloro-3-pyridinyl)amino] benzoate
CID 163578062
2,5,6-tribenzoylpyridine-3-carboxamide
CID 141443118
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide?
The IUPAC name of N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide (CID 21448755) is N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide.
What is the SMILES notation for N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide?
The canonical SMILES for N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide is CCC(=S)Nc1ccc(Cl)nc1C(=O)c1ccccc1.
What is the InChIKey of N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide?
The InChIKey is WJUVFPTVSLLNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS/c1-2-13(20)17-11-8-9-12(16)18-14(11)15(19)10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,17,20).
What are the key properties of N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide?
N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide has a molecular weight of 304.80 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-6-chloro-3-pyridinyl)propanethioamide is sourced from PubChem (CID 21448755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).