N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide

C15H27N3S — CID 115605927

IUPACN-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H27N3S/c19-15(16-13-6-2-1-3-7-13)18-11-8-14(12-18)17-9-4-5-10-17/h13-14H,1-12H2,(H,16,19)
InChIKeyUETJWZOZXRHEQX-UHFFFAOYSA-N
MW281.47 g/mol
LogP2.36
Rot. Bonds2

About N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide

N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (PubChem CID 115605927) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
PubChem CID115605927
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC NameN-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C15H27N3S/c19-15(16-13-6-2-1-3-7-13)18-11-8-14(12-18)17-9-4-5-10-17/h13-14H,1-12H2,(H,16,19)
InChIKeyUETJWZOZXRHEQX-UHFFFAOYSA-N
XLogP2.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide (CID 115605927) is N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide is S=C(NC1CCCCC1)N1CCC(N2CCCC2)C1.
What is the InChIKey of N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
The InChIKey is UETJWZOZXRHEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c19-15(16-13-6-2-1-3-7-13)18-11-8-14(12-18)17-9-4-5-10-17/h13-14H,1-12H2,(H,16,19).
What are the key properties of N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide?
N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide has a molecular weight of 281.47 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-pyrrolidin-1-ylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 115605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).