(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide

C17H25N3OS — CID 8628911

IUPAC(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=S)N2CCC[C@@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3OS/c1-2-3-5-13-7-9-15(10-8-13)19-17(22)20-11-4-6-14(12-20)16(18)21/h7-10,14H,2-6,11-12H2,1H3,(H2,18,21)(H,19,22)/t14-/m1/s1
InChIKeyWTAHQLMWVBYBQA-CQSZACIVSA-N
MW319.47 g/mol
LogP2.92
Rot. Bonds5

About (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide

(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide (PubChem CID 8628911) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
PubChem CID8628911
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
SMILESCCCCc1ccc(NC(=S)N2CCC[C@@H](C(N)=O)C2)cc1
InChIInChI=1S/C17H25N3OS/c1-2-3-5-13-7-9-15(10-8-13)19-17(22)20-11-4-6-14(12-20)16(18)21/h7-10,14H,2-6,11-12H2,1H3,(H2,18,21)(H,19,22)/t14-/m1/s1
InChIKeyWTAHQLMWVBYBQA-CQSZACIVSA-N
XLogP2.92
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
(3R)-1-[(4-nitrophenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628913
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
CID 108502414
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
1-[(4-ethylphenyl)carbamothioyl]piperidine-4-carboxamide
CID 8627240
(3S)-1-[(2-methylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628888
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531109

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide (CID 8628911) is (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide is CCCCc1ccc(NC(=S)N2CCC[C@@H](C(N)=O)C2)cc1.
What is the InChIKey of (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide?
The InChIKey is WTAHQLMWVBYBQA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-2-3-5-13-7-9-15(10-8-13)19-17(22)20-11-4-6-14(12-20)16(18)21/h7-10,14H,2-6,11-12H2,1H3,(H2,18,21)(H,19,22)/t14-/m1/s1.
What are the key properties of (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide?
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide has a molecular weight of 319.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide is sourced from PubChem (CID 8628911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).