3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide

C12H13ClN2OS — CID 114003528

IUPAC3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2=O)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c13-9-7-8(12(14)17)4-5-10(9)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17)
InChIKeyBKGGWEOMHMXLJF-UHFFFAOYSA-N
MW268.77 g/mol
LogP2.49
Rot. Bonds2

About 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide

3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (PubChem CID 114003528) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
PubChem CID114003528
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2=O)c(Cl)c1
InChIInChI=1S/C12H13ClN2OS/c13-9-7-8(12(14)17)4-5-10(9)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17)
InChIKeyBKGGWEOMHMXLJF-UHFFFAOYSA-N
XLogP2.49
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methoxy-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 113460407
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-methoxy-4-(2-oxopyrrolidin-1-yl)benzenecarbothioamide
CID 104849536
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
3-amino-4-(2-oxopiperidin-1-yl)benzoic acid
CID 63117149
3-chloro-4-(4-methyl-2,6-dioxopiperidin-1-yl)benzenecarbothioamide
CID 107808771
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
1-[2-chloro-4-(4-oxocyclohexyl)phenyl]piperidin-2-one
CID 142618534
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
1-[2-chloro-4-(methylamino)phenyl]pyrrolidin-2-one
CID 63090019
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide (CID 114003528) is 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCCCC2=O)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
The InChIKey is BKGGWEOMHMXLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c13-9-7-8(12(14)17)4-5-10(9)15-6-2-1-3-11(15)16/h4-5,7H,1-3,6H2,(H2,14,17).
What are the key properties of 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide?
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide has a molecular weight of 268.77 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 114003528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).