1-hexyl-4-(4-isothiocyanatophenyl)benzene

C19H21NS — CID 86256773

IUPAC1-hexyl-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H21NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h7-14H,2-6H2,1H3
InChIKeyKGQOKPJUDVCRKS-UHFFFAOYSA-N
MW295.45 g/mol
LogP6.21
Rot. Bonds7

About 1-hexyl-4-(4-isothiocyanatophenyl)benzene

1-hexyl-4-(4-isothiocyanatophenyl)benzene (PubChem CID 86256773) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-hexyl-4-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-hexyl-4-(4-isothiocyanatophenyl)benzene
PubChem CID86256773
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name1-hexyl-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H21NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h7-14H,2-6H2,1H3
InChIKeyKGQOKPJUDVCRKS-UHFFFAOYSA-N
XLogP6.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hexyl-4-(4-isothiocyanatophenyl)benzene 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-hexyl-4-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 1-hexyl-4-(4-isothiocyanatophenyl)benzene (CID 86256773) is 1-hexyl-4-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-hexyl-4-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-hexyl-4-(4-isothiocyanatophenyl)benzene is CCCCCCc1ccc(-c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-hexyl-4-(4-isothiocyanatophenyl)benzene?
The InChIKey is KGQOKPJUDVCRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-2-3-4-5-6-16-7-9-17(10-8-16)18-11-13-19(14-12-18)20-15-21/h7-14H,2-6H2,1H3.
What are the key properties of 1-hexyl-4-(4-isothiocyanatophenyl)benzene?
1-hexyl-4-(4-isothiocyanatophenyl)benzene has a molecular weight of 295.45 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 86256773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).