1-butyl-4-(4-isothiocyanatophenyl)benzene

C17H17NS — CID 71340151

IUPAC1-butyl-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H17NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h5-12H,2-4H2,1H3
InChIKeyKIQBGPRGEVHCGI-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.43
Rot. Bonds5

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

1-butyl-4-(4-isothiocyanatophenyl)benzene (PubChem CID 71340151) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-butyl-4-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-butyl-4-(4-isothiocyanatophenyl)benzene
PubChem CID71340151
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name1-butyl-4-(4-isothiocyanatophenyl)benzene
SMILESCCCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H17NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h5-12H,2-4H2,1H3
InChIKeyKIQBGPRGEVHCGI-UHFFFAOYSA-N
XLogP5.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 1-butyl-4-(4-isothiocyanatophenyl)benzene (CID 71340151) is 1-butyl-4-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-butyl-4-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-butyl-4-(4-isothiocyanatophenyl)benzene is CCCCc1ccc(-c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-butyl-4-(4-isothiocyanatophenyl)benzene?
The InChIKey is KIQBGPRGEVHCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h5-12H,2-4H2,1H3.
What are the key properties of 1-butyl-4-(4-isothiocyanatophenyl)benzene?
1-butyl-4-(4-isothiocyanatophenyl)benzene has a molecular weight of 267.40 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 71340151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).