1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea

C19H28N4O2S — CID 9272620

IUPAC1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(C)=O)C2)cc1
InChIInChI=1S/C19H28N4O2S/c1-3-4-6-15-8-10-17(11-9-15)20-19(26)22-21-18(25)16-7-5-12-23(13-16)14(2)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,25)(H2,20,22,26)/t16-/m0/s1
InChIKeyFAPDYOCCSXQURZ-INIZCTEOSA-N
MW376.53 g/mol
LogP2.61
Rot. Bonds5

About 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea

1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea (PubChem CID 9272620) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea.

Molecular Properties

Compound Name1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
PubChem CID9272620
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC Name1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(C)=O)C2)cc1
InChIInChI=1S/C19H28N4O2S/c1-3-4-6-15-8-10-17(11-9-15)20-19(26)22-21-18(25)16-7-5-12-23(13-16)14(2)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,25)(H2,20,22,26)/t16-/m0/s1
InChIKeyFAPDYOCCSXQURZ-INIZCTEOSA-N
XLogP2.61
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}

Analyze 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
CID 9317527
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
1-methyl-N-[(4-pentylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 11695947
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
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
1-N-phenyl-3-N-(4-propylphenyl)piperidine-1,3-dicarboxamide
CID 24503682
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
N-(4-butylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110890423
N-(4-butylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924997

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea?
The IUPAC name of 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea (CID 9272620) is 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea.
What is the SMILES notation for 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea?
The canonical SMILES for 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea is CCCCc1ccc(NC(=S)NNC(=O)[C@H]2CCCN(C(C)=O)C2)cc1.
What is the InChIKey of 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea?
The InChIKey is FAPDYOCCSXQURZ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-3-4-6-15-8-10-17(11-9-15)20-19(26)22-21-18(25)16-7-5-12-23(13-16)14(2)24/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,25)(H2,20,22,26)/t16-/m0/s1.
What are the key properties of 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea?
1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea has a molecular weight of 376.53 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea is sourced from PubChem (CID 9272620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).