1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

C19H17NS — CID 71362964

IUPAC1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NS/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-15-21/h5-8,11-14H,2-4H2,1H3
InChIKeyYAOAPSMVHJXUNW-UHFFFAOYSA-N
MW291.42 g/mol
LogP5.16
Rot. Bonds4

About 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 71362964) has the molecular formula C19H17NS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID71362964
Molecular FormulaC19H17NS
Molecular Weight291.42 g/mol
Exact Mass291.11
IUPAC Name1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCc1ccc(C#Cc2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C19H17NS/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-15-21/h5-8,11-14H,2-4H2,1H3
InChIKeyYAOAPSMVHJXUNW-UHFFFAOYSA-N
XLogP5.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.42
LogP ≤ 55.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (CID 71362964) is 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is CCCCc1ccc(C#Cc2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is YAOAPSMVHJXUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NS/c1-2-3-4-16-5-7-17(8-6-16)9-10-18-11-13-19(14-12-18)20-15-21/h5-8,11-14H,2-4H2,1H3.
What are the key properties of 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 291.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 71362964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).