(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane

C16H27NS — CID 141179628

IUPAC(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane
SMILESCC(N=C=S)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H27NS/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h13-16H,2-11H2,1H3
InChIKeyBMJKWOVAIPARTL-UHFFFAOYSA-N
MW265.47 g/mol
LogP5.25
Rot. Bonds4

About (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane

(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane (PubChem CID 141179628) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane.

Molecular Properties

Compound Name(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane
PubChem CID141179628
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC Name(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane
SMILESCC(N=C=S)C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C16H27NS/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h13-16H,2-11H2,1H3
InChIKeyBMJKWOVAIPARTL-UHFFFAOYSA-N
XLogP5.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.47
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-cycloheptadecyl-2-methylpropyl)cycloheptadecane
CID 123633331
1,2,2-tricyclohexylethylcyclohexane
CID 59850833
1-chloroethylcyclododecane
CID 66468842
[(1R)-1-isocyanatoethyl]cyclohexane
CID 51387275
1-isocyanatoethylcycloheptane
CID 84765305
methane;propan-2-ylcyclotetradecane
CID 159882779
1-cyclopentylethylcyclohexane
CID 57034702
1,3,5-tris(1-cyclohexyl-2-isocyanatopropyl)-1,3,5-triazinane-2,4,6-trione
CID 54560237
ethane;methane;propan-2-ylcyclohexane
CID 169430642
[(1S)-1-cyclohexylethyl] cyanate
CID 58109695
2-deuteriopropan-2-ylcyclohexane
CID 153320252
1-bromoethylcyclododecane
CID 66471074

Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane?
The IUPAC name of (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane (CID 141179628) is (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane.
What is the SMILES notation for (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane?
The canonical SMILES for (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane is CC(N=C=S)C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane?
The InChIKey is BMJKWOVAIPARTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-13(17-12-18)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h13-16H,2-11H2,1H3.
What are the key properties of (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane?
(1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane has a molecular weight of 265.47 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-2-isothiocyanatopropyl)cyclohexane is sourced from PubChem (CID 141179628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).