1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid

C15H18N2O3S — CID 91687694

IUPAC1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)NC(=S)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O3S/c1-10-2-4-11(5-3-10)13(18)16-15(21)17-8-6-12(7-9-17)14(19)20/h2-5,12H,6-9H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyPCGBPWSUWLHVQY-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.81
Rot. Bonds2

About 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid

1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid (PubChem CID 91687694) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid
PubChem CID91687694
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)NC(=S)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C15H18N2O3S/c1-10-2-4-11(5-3-10)13(18)16-15(21)17-8-6-12(7-9-17)14(19)20/h2-5,12H,6-9H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyPCGBPWSUWLHVQY-UHFFFAOYSA-N
XLogP1.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 3608036
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
ethyl 1-[(4-butan-2-yloxybenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231099
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-[[4-(2-ethoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231092
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid (CID 91687694) is 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid is Cc1ccc(C(=O)NC(=S)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid?
The InChIKey is PCGBPWSUWLHVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-2-4-11(5-3-10)13(18)16-15(21)17-8-6-12(7-9-17)14(19)20/h2-5,12H,6-9H2,1H3,(H,19,20)(H,16,18,21).
What are the key properties of 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid?
1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid has a molecular weight of 306.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 91687694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).