4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide

C17H24N2OS — CID 2741442

IUPAC4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyKPCHVTRIDHYLKA-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.17
Rot. Bonds4

About 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide

4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide (PubChem CID 2741442) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide
PubChem CID2741442
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide
SMILESCCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,21)
InChIKeyKPCHVTRIDHYLKA-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide?
The IUPAC name of 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide (CID 2741442) is 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide?
The canonical SMILES for 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide is CCCNC(=S)N1CCC(C(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide?
The InChIKey is KPCHVTRIDHYLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-3-10-18-17(21)19-11-8-15(9-12-19)16(20)14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,18,21).
What are the key properties of 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide?
4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-N-propylpiperidine-1-carbothioamide is sourced from PubChem (CID 2741442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).