5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide

C15H22ClN3S — CID 62494206

IUPAC5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCCCC1)Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H22ClN3S/c1-11(10-19-7-3-2-4-8-19)18-14-6-5-12(16)9-13(14)15(17)20/h5-6,9,11,18H,2-4,7-8,10H2,1H3,(H2,17,20)
InChIKeyJWAWHUMNOSORCH-UHFFFAOYSA-N
MW311.88 g/mol
LogP3.26
Rot. Bonds5

About 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide

5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 62494206) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
PubChem CID62494206
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CN1CCCCC1)Nc1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C15H22ClN3S/c1-11(10-19-7-3-2-4-8-19)18-14-6-5-12(16)9-13(14)15(17)20/h5-6,9,11,18H,2-4,7-8,10H2,1H3,(H2,17,20)
InChIKeyJWAWHUMNOSORCH-UHFFFAOYSA-N
XLogP3.26
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)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-(1-piperidin-1-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288317
5-chloro-2-(1-phenylpropan-2-ylamino)benzenecarbothioamide
CID 63010770
3-(1-piperidin-1-ylpropan-2-ylamino)pyridazine-4-carbothioamide
CID 80511242
2-(2-carbamothioyl-4-chloroanilino)propanamide
CID 62493509
3-chloro-4-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 63087140
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
5-chloro-2-hydroxy-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217192
4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 114902945
2-(1-pyrrolidin-1-ylpropan-2-ylamino)benzoic acid
CID 62232558
4-chloro-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
5-chloro-2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 62494698
2-amino-4-chloro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61471794

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide (CID 62494206) is 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide is CC(CN1CCCCC1)Nc1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is JWAWHUMNOSORCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-11(10-19-7-3-2-4-8-19)18-14-6-5-12(16)9-13(14)15(17)20/h5-6,9,11,18H,2-4,7-8,10H2,1H3,(H2,17,20).
What are the key properties of 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide?
5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 311.88 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-piperidin-1-ylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 62494206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).