3-chloro-4-piperidin-1-ylbenzenecarbothioamide

C12H15ClN2S — CID 63087102

IUPAC3-chloro-4-piperidin-1-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,14,16)
InChIKeyPAPBUSSUGCWEIE-UHFFFAOYSA-N
MW254.79 g/mol
LogP2.96
Rot. Bonds2

About 3-chloro-4-piperidin-1-ylbenzenecarbothioamide

3-chloro-4-piperidin-1-ylbenzenecarbothioamide (PubChem CID 63087102) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 3-chloro-4-piperidin-1-ylbenzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-piperidin-1-ylbenzenecarbothioamide
PubChem CID63087102
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name3-chloro-4-piperidin-1-ylbenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2S/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,14,16)
InChIKeyPAPBUSSUGCWEIE-UHFFFAOYSA-N
XLogP2.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 52.96
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-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
3-chloro-4-(2-oxopiperidin-1-yl)benzenecarbothioamide
CID 114003528
3-chloro-4-(4-propylpiperazin-1-yl)benzenecarbothioamide
CID 63087443
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
3-chloro-4-(2-methyl-1,4-oxazepan-4-yl)benzenecarbothioamide
CID 63088961
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
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-piperidin-1-ylbenzenecarbothioamide?
The IUPAC name of 3-chloro-4-piperidin-1-ylbenzenecarbothioamide (CID 63087102) is 3-chloro-4-piperidin-1-ylbenzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-piperidin-1-ylbenzenecarbothioamide?
The canonical SMILES for 3-chloro-4-piperidin-1-ylbenzenecarbothioamide is NC(=S)c1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-piperidin-1-ylbenzenecarbothioamide?
The InChIKey is PAPBUSSUGCWEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c13-10-8-9(12(14)16)4-5-11(10)15-6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H2,14,16).
What are the key properties of 3-chloro-4-piperidin-1-ylbenzenecarbothioamide?
3-chloro-4-piperidin-1-ylbenzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-piperidin-1-ylbenzenecarbothioamide is sourced from PubChem (CID 63087102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).