1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea

C15H19ClN4O2S — CID 9317527

IUPAC1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCC(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN4O2S/c1-10(21)20-8-2-3-11(9-20)14(22)18-19-15(23)17-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H2,17,19,23)/t11-/m1/s1
InChIKeyDUXGMFGAUMJORJ-LLVKDONJSA-N
MW354.86 g/mol
LogP1.92
Rot. Bonds2

About 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea

1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea (PubChem CID 9317527) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
PubChem CID9317527
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea
SMILESCC(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H19ClN4O2S/c1-10(21)20-8-2-3-11(9-20)14(22)18-19-15(23)17-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H2,17,19,23)/t11-/m1/s1
InChIKeyDUXGMFGAUMJORJ-LLVKDONJSA-N
XLogP1.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 51.92
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'}

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Related Compounds

1-[[(3S)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-butylphenyl)thiourea
CID 9272620
(3R)-3-[[(4-fluorophenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 9085378
1-acetyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 110686168
(3S)-1-acetyl-N-(3-chloro-4-methylphenyl)piperidine-3-carboxamide
CID 9068498
(3S)-1-acetyl-N-(4-carbamoylphenyl)piperidine-3-carboxamide
CID 9207172
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
1-acetyl-N-(4-chloro-2-methylphenyl)piperidine-3-carboxamide
CID 47118469
(3S)-3-[[(4-butylphenyl)carbamothioylamino]carbamoyl]piperidine-1-carboxamide
CID 8969879
methyl (3S)-1-[(4-chlorophenyl)carbamoyl]piperidine-3-carboxylate
CID 79039467
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
3-(1-acetylpiperidin-2-yl)-N-(4-chlorophenyl)piperidine-1-carbothioamide
CID 121238333
1-(3-acetamidobenzoyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 71681887

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea (CID 9317527) is 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea is CC(=O)N1CCC[C@@H](C(=O)NNC(=S)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is DUXGMFGAUMJORJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-10(21)20-8-2-3-11(9-20)14(22)18-19-15(23)17-13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H2,17,19,23)/t11-/m1/s1.
What are the key properties of 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea?
1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 354.86 g/mol, XLogP of 1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-acetylpiperidine-3-carbonyl]amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 9317527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).