3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile

C14H19N3S — CID 71320404

IUPAC3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile
SMILESN#CCCC1CCCCCC1C(=S)n1ccnc1
InChIInChI=1S/C14H19N3S/c15-8-4-6-12-5-2-1-3-7-13(12)14(18)17-10-9-16-11-17/h9-13H,1-7H2
InChIKeyCSHASPAMPXNGHX-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.56
Rot. Bonds3

About 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile

3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile (PubChem CID 71320404) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile.

Molecular Properties

Compound Name3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile
PubChem CID71320404
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile
SMILESN#CCCC1CCCCCC1C(=S)n1ccnc1
InChIInChI=1S/C14H19N3S/c15-8-4-6-12-5-2-1-3-7-13(12)14(18)17-10-9-16-11-17/h9-13H,1-7H2
InChIKeyCSHASPAMPXNGHX-UHFFFAOYSA-N
XLogP3.56
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile?
The IUPAC name of 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile (CID 71320404) is 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile.
What is the SMILES notation for 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile?
The canonical SMILES for 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile is N#CCCC1CCCCCC1C(=S)n1ccnc1.
What is the InChIKey of 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile?
The InChIKey is CSHASPAMPXNGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c15-8-4-6-12-5-2-1-3-7-13(12)14(18)17-10-9-16-11-17/h9-13H,1-7H2.
What are the key properties of 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile?
3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile has a molecular weight of 261.39 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(imidazole-1-carbothioyl)cycloheptyl]propanenitrile is sourced from PubChem (CID 71320404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).