1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C18H25ClN4OS — CID 1368178

IUPAC1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4OS/c19-14-4-6-15(7-5-14)21-17(25)22-12-8-18(9-13-22,16(20)24)23-10-2-1-3-11-23/h4-7H,1-3,8-13H2,(H2,20,24)(H,21,25)
InChIKeyXNAOOGKKFRWFSK-UHFFFAOYSA-N
MW380.95 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1368178) has the molecular formula C18H25ClN4OS and a molecular weight of 380.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1368178
Molecular FormulaC18H25ClN4OS
Molecular Weight380.95 g/mol
Exact Mass380.14
IUPAC Name1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN4OS/c19-14-4-6-15(7-5-14)21-17(25)22-12-8-18(9-13-22,16(20)24)23-10-2-1-3-11-23/h4-7H,1-3,8-13H2,(H2,20,24)(H,21,25)
InChIKeyXNAOOGKKFRWFSK-UHFFFAOYSA-N
XLogP2.84
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1368178) is 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is XNAOOGKKFRWFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4OS/c19-14-4-6-15(7-5-14)21-17(25)22-12-8-18(9-13-22,16(20)24)23-10-2-1-3-11-23/h4-7H,1-3,8-13H2,(H2,20,24)(H,21,25).
What are the key properties of 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 380.95 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)carbamothioyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1368178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).