3-piperidin-1-ylbenzenecarbothioamide

C12H16N2S — CID 39244570

IUPAC3-piperidin-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2S/c13-12(15)10-5-4-6-11(9-10)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H2,13,15)
InChIKeyKKCFFVKHRJMQMY-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.31
Rot. Bonds2

About 3-piperidin-1-ylbenzenecarbothioamide

3-piperidin-1-ylbenzenecarbothioamide (PubChem CID 39244570) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 3-piperidin-1-ylbenzenecarbothioamide.

Molecular Properties

Compound Name3-piperidin-1-ylbenzenecarbothioamide
PubChem CID39244570
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name3-piperidin-1-ylbenzenecarbothioamide
SMILESNC(=S)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C12H16N2S/c13-12(15)10-5-4-6-11(9-10)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H2,13,15)
InChIKeyKKCFFVKHRJMQMY-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-piperidin-1-ylbenzenecarbothioamide 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-piperidin-1-ylbenzenethiol
CID 13029856
4-piperidin-1-ylpyridine-2-carbothioamide
CID 3002239
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
1-(3-piperidin-1-ylphenyl)propan-1-one;hydrochloride
CID 21114970
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
3-(4-piperidin-1-ylphenyl)benzamide
CID 68760605
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
4-(azocan-1-yl)-2-chlorobenzenecarbothioamide
CID 62947615
carbamic acid;1-phenylpiperidine
CID 161473217
1-(3-chlorophenyl)azonane
CID 145391535
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
N-(2,6-dipyrrolidin-1-ylphenyl)-3-pyrrolidin-1-ylbenzamide
CID 167747025

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylbenzenecarbothioamide?
The IUPAC name of 3-piperidin-1-ylbenzenecarbothioamide (CID 39244570) is 3-piperidin-1-ylbenzenecarbothioamide.
What is the SMILES notation for 3-piperidin-1-ylbenzenecarbothioamide?
The canonical SMILES for 3-piperidin-1-ylbenzenecarbothioamide is NC(=S)c1cccc(N2CCCCC2)c1.
What is the InChIKey of 3-piperidin-1-ylbenzenecarbothioamide?
The InChIKey is KKCFFVKHRJMQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c13-12(15)10-5-4-6-11(9-10)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H2,13,15).
What are the key properties of 3-piperidin-1-ylbenzenecarbothioamide?
3-piperidin-1-ylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylbenzenecarbothioamide is sourced from PubChem (CID 39244570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).