N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide

C14H26N2S — CID 116510071

IUPACN-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
SMILESCCCC1CCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C14H26N2S/c1-2-6-12-9-10-16(11-12)14(17)15-13-7-4-3-5-8-13/h12-13H,2-11H2,1H3,(H,15,17)
InChIKeyVNLAVBWFNMHKNF-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.32
Rot. Bonds3

About N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide

N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide (PubChem CID 116510071) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
PubChem CID116510071
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC NameN-cyclohexyl-3-propylpyrrolidine-1-carbothioamide
SMILESCCCC1CCN(C(=S)NC2CCCCC2)C1
InChIInChI=1S/C14H26N2S/c1-2-6-12-9-10-16(11-12)14(17)15-13-7-4-3-5-8-13/h12-13H,2-11H2,1H3,(H,15,17)
InChIKeyVNLAVBWFNMHKNF-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-propylpyrrolidine-1-carbothioamide?
The IUPAC name of N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide (CID 116510071) is N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide is CCCC1CCN(C(=S)NC2CCCCC2)C1.
What is the InChIKey of N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide?
The InChIKey is VNLAVBWFNMHKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-2-6-12-9-10-16(11-12)14(17)15-13-7-4-3-5-8-13/h12-13H,2-11H2,1H3,(H,15,17).
What are the key properties of N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide?
N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide has a molecular weight of 254.44 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-propylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 116510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).