1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene

C17H23NS — CID 90912301

IUPAC1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene
SMILESCC(C)(C)C1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C17H23NS/c1-17(2,3)15-8-4-13(5-9-15)14-6-10-16(11-7-14)18-12-19/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3
InChIKeyYXDNBPCNDIPRMP-UHFFFAOYSA-N
MW273.45 g/mol
LogP5.74
Rot. Bonds2

About 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene

1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene (PubChem CID 90912301) has the molecular formula C17H23NS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene
PubChem CID90912301
Molecular FormulaC17H23NS
Molecular Weight273.45 g/mol
Exact Mass273.16
IUPAC Name1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene
SMILESCC(C)(C)C1CCC(c2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C17H23NS/c1-17(2,3)15-8-4-13(5-9-15)14-6-10-16(11-7-14)18-12-19/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3
InChIKeyYXDNBPCNDIPRMP-UHFFFAOYSA-N
XLogP5.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.45
LogP ≤ 55.74
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-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene?
The IUPAC name of 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene (CID 90912301) is 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene.
What is the SMILES notation for 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene?
The canonical SMILES for 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene is CC(C)(C)C1CCC(c2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene?
The InChIKey is YXDNBPCNDIPRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-17(2,3)15-8-4-13(5-9-15)14-6-10-16(11-7-14)18-12-19/h6-7,10-11,13,15H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene?
1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene has a molecular weight of 273.45 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylcyclohexyl)-4-isothiocyanatobenzene is sourced from PubChem (CID 90912301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).