3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea

C17H31N3OS — CID 5074786

IUPAC3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCN1CCC(N(CC2CCCO2)C(=S)NC2CCCC2)CC1
InChIInChI=1S/C17H31N3OS/c1-19-10-8-15(9-11-19)20(13-16-7-4-12-21-16)17(22)18-14-5-2-3-6-14/h14-16H,2-13H2,1H3,(H,18,22)
InChIKeyJEQMMUWQNIABGH-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.38
Rot. Bonds4

About 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea

3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 5074786) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID5074786
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC Name3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCN1CCC(N(CC2CCCO2)C(=S)NC2CCCC2)CC1
InChIInChI=1S/C17H31N3OS/c1-19-10-8-15(9-11-19)20(13-16-7-4-12-21-16)17(22)18-14-5-2-3-6-14/h14-16H,2-13H2,1H3,(H,18,22)
InChIKeyJEQMMUWQNIABGH-UHFFFAOYSA-N
XLogP2.38
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Propyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4110965
N-cyclopentyl-2,6-dimethylmorpholine-4-carbothioamide
CID 19654295
1-Cyclopentyl-3-(oxolan-2-ylmethyl)thiourea
CID 2942150
4-ethyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 3191982
4-methyl-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 2940348
N-[2-(1-piperidinyl)ethyl]-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2970552
(4-Cyclohexylpiperazinyl)[(oxolan-2-ylmethyl)amino]methane-1-thione
CID 2971551
6-Hydroxy-4-methyl-1-(oxolan-2-ylmethyl)-1,3-diazinane-2-thione
CID 76329830
N-cyclohexyl-N-ethyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2938634
2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)morpholine-4-carbothioamide
CID 2955314
5-Cyclohexyl-1-(tetrahydro-2-furanylmethyl)-1,3,5-triazinane-2-thione
CID 4773957
1-(Oxolan-2-ylmethyl)-3-propan-2-ylthiourea
CID 19650615

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea (CID 5074786) is 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is CN1CCC(N(CC2CCCO2)C(=S)NC2CCCC2)CC1.
What is the InChIKey of 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is JEQMMUWQNIABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-19-10-8-15(9-11-19)20(13-16-7-4-12-21-16)17(22)18-14-5-2-3-6-14/h14-16H,2-13H2,1H3,(H,18,22).
What are the key properties of 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea?
3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 325.52 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-(1-methylpiperidin-4-yl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5074786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).