3-cyclohexyliminopropanethioamide

C9H16N2S — CID 91161039

IUPAC3-cyclohexyliminopropanethioamide
SMILESNC(=S)C/C=N/C1CCCCC1
InChIInChI=1S/C9H16N2S/c10-9(12)6-7-11-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,10,12)/b11-7+
InChIKeySNRIYFMUWJWYQT-YRNVUSSQSA-N
MW184.31 g/mol
LogP2.07
Rot. Bonds3

About 3-cyclohexyliminopropanethioamide

3-cyclohexyliminopropanethioamide (PubChem CID 91161039) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-cyclohexyliminopropanethioamide.

Molecular Properties

Compound Name3-cyclohexyliminopropanethioamide
PubChem CID91161039
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-cyclohexyliminopropanethioamide
SMILESNC(=S)C/C=N/C1CCCCC1
InChIInChI=1S/C9H16N2S/c10-9(12)6-7-11-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,10,12)/b11-7+
InChIKeySNRIYFMUWJWYQT-YRNVUSSQSA-N
XLogP2.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyliminopropanethioamide?
The IUPAC name of 3-cyclohexyliminopropanethioamide (CID 91161039) is 3-cyclohexyliminopropanethioamide.
What is the SMILES notation for 3-cyclohexyliminopropanethioamide?
The canonical SMILES for 3-cyclohexyliminopropanethioamide is NC(=S)C/C=N/C1CCCCC1.
What is the InChIKey of 3-cyclohexyliminopropanethioamide?
The InChIKey is SNRIYFMUWJWYQT-YRNVUSSQSA-N. The full InChI is InChI=1S/C9H16N2S/c10-9(12)6-7-11-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,10,12)/b11-7+.
What are the key properties of 3-cyclohexyliminopropanethioamide?
3-cyclohexyliminopropanethioamide has a molecular weight of 184.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyliminopropanethioamide is sourced from PubChem (CID 91161039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).