1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide

C15H25N3OS — CID 80590036

IUPAC1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCC(CN3CCCC3)CC2)CC1
InChIInChI=1S/C15H25N3OS/c16-13(20)15(5-6-15)14(19)18-9-3-12(4-10-18)11-17-7-1-2-8-17/h12H,1-11H2,(H2,16,20)
InChIKeyORWPUTICZRPRDF-UHFFFAOYSA-N
MW295.45 g/mol
LogP1.39
Rot. Bonds4

About 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide

1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide (PubChem CID 80590036) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide.

Molecular Properties

Compound Name1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
PubChem CID80590036
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCC(CN3CCCC3)CC2)CC1
InChIInChI=1S/C15H25N3OS/c16-13(20)15(5-6-15)14(19)18-9-3-12(4-10-18)11-17-7-1-2-8-17/h12H,1-11H2,(H2,16,20)
InChIKeyORWPUTICZRPRDF-UHFFFAOYSA-N
XLogP1.39
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 51.39
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

4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 61059386
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-4-carboxamide
CID 80590062
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589211
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopropane-1-carbothioamide
CID 115559910
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80590136
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80588907

Frequently Asked Questions

What is the IUPAC name of 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The IUPAC name of 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide (CID 80590036) is 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide.
What is the SMILES notation for 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The canonical SMILES for 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide is NC(=S)C1(C(=O)N2CCC(CN3CCCC3)CC2)CC1.
What is the InChIKey of 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
The InChIKey is ORWPUTICZRPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c16-13(20)15(5-6-15)14(19)18-9-3-12(4-10-18)11-17-7-1-2-8-17/h12H,1-11H2,(H2,16,20).
What are the key properties of 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide?
1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide has a molecular weight of 295.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide is sourced from PubChem (CID 80590036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).