(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide

C18H27N5O2S — CID 8969879

IUPAC(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(N)=O)C2)cc1
InChIInChI=1S/C18H27N5O2S/c1-2-3-5-13-7-9-15(10-8-13)20-18(26)22-21-16(24)14-6-4-11-23(12-14)17(19)25/h7-10,14H,2-6,11-12H2,1H3,(H2,19,25)(H,21,24)(H2,20,22,26)/t14-/m0/s1
InChIKeyBQXCREPSYXPKRG-AWEZNQCLSA-N
MW377.51 g/mol
LogP2.14
Rot. Bonds5

About (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide

(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide (PubChem CID 8969879) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
PubChem CID8969879
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
SMILESCCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(N)=O)C2)cc1
InChIInChI=1S/C18H27N5O2S/c1-2-3-5-13-7-9-15(10-8-13)20-18(26)22-21-16(24)14-6-4-11-23(12-14)17(19)25/h7-10,14H,2-6,11-12H2,1H3,(H2,19,25)(H,21,24)(H2,20,22,26)/t14-/m0/s1
InChIKeyBQXCREPSYXPKRG-AWEZNQCLSA-N
XLogP2.14
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 11695947
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
CID 9317527
N-(4-butylphenyl)pyrrolidine-1-carboxamide
CID 6467545
2-(azepan-1-yl)-N-(4-butylphenyl)-2-oxoacetamide
CID 108502414
1-N-phenyl-3-N-(4-propylphenyl)piperidine-1,3-dicarboxamide
CID 24503682
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide (CID 8969879) is (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide is CCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(N)=O)C2)cc1.
What is the InChIKey of (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide?
The InChIKey is BQXCREPSYXPKRG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-2-3-5-13-7-9-15(10-8-13)20-18(26)22-21-16(24)14-6-4-11-23(12-14)17(19)25/h7-10,14H,2-6,11-12H2,1H3,(H2,19,25)(H,21,24)(H2,20,22,26)/t14-/m0/s1.
What are the key properties of (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide?
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 2.14, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide is sourced from PubChem (CID 8969879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).