1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea

C18H31N3O2S — CID 43075805

IUPAC1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(C1CCCCC1)N1CCC(NC(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H31N3O2S/c22-17(14-5-2-1-3-6-14)21-10-8-15(9-11-21)20-18(24)19-13-16-7-4-12-23-16/h14-16H,1-13H2,(H2,19,20,24)
InChIKeyUPFDKMOXHRELPU-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.20
Rot. Bonds4

About 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea

1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 43075805) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID43075805
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=C(C1CCCCC1)N1CCC(NC(=S)NCC2CCCO2)CC1
InChIInChI=1S/C18H31N3O2S/c22-17(14-5-2-1-3-6-14)21-10-8-15(9-11-21)20-18(24)19-13-16-7-4-12-23-16/h14-16H,1-13H2,(H2,19,20,24)
InChIKeyUPFDKMOXHRELPU-UHFFFAOYSA-N
XLogP2.20
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.20
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-(4-methylpiperidine-1-carbonyl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carboxamide
CID 95339170
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
4-(morpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146739
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
2-[[[[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]amino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047321
1-cyclohexyl-3-(oxolan-2-ylmethyl)urea
CID 2886315
1-cyclooctyl-3-(oxolan-2-ylmethyl)urea
CID 75865148
N'-cycloheptyl-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2287959
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 43075806
4-N-cyclohexyl-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146083
1-(oxolane-2-carbonyl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 113003358
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea (CID 43075805) is 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea is O=C(C1CCCCC1)N1CCC(NC(=S)NCC2CCCO2)CC1.
What is the InChIKey of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is UPFDKMOXHRELPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c22-17(14-5-2-1-3-6-14)21-10-8-15(9-11-21)20-18(24)19-13-16-7-4-12-23-16/h14-16H,1-13H2,(H2,19,20,24).
What are the key properties of 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea?
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 353.53 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 43075805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).