N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide

C21H24N2O2S — CID 1438220

IUPACN-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-3-5-16(6-4-15)20(24)17-11-13-23(14-12-17)21(26)22-18-7-9-19(25-2)10-8-18/h3-10,17H,11-14H2,1-2H3,(H,22,26)
InChIKeyLNKRIYLNYHBQOG-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.30
Rot. Bonds4

About N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide

N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (PubChem CID 1438220) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
PubChem CID1438220
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C21H24N2O2S/c1-15-3-5-16(6-4-15)20(24)17-11-13-23(14-12-17)21(26)22-18-7-9-19(25-2)10-8-18/h3-10,17H,11-14H2,1-2H3,(H,22,26)
InChIKeyLNKRIYLNYHBQOG-UHFFFAOYSA-N
XLogP4.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
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 N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide (CID 1438220) is N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is COc1ccc(NC(=S)N2CCC(C(=O)c3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
The InChIKey is LNKRIYLNYHBQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-15-3-5-16(6-4-15)20(24)17-11-13-23(14-12-17)21(26)22-18-7-9-19(25-2)10-8-18/h3-10,17H,11-14H2,1-2H3,(H,22,26).
What are the key properties of N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide?
N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide has a molecular weight of 368.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-(4-methylbenzoyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1438220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).