1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene

C17H15NS — CID 22152659

IUPAC1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
SMILESC=CCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H15NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h2,5-12H,1,3-4H2
InChIKeyQEAHTUCTKXNSQN-UHFFFAOYSA-N
MW265.38 g/mol
LogP5.21
Rot. Bonds5

About 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene

1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene (PubChem CID 22152659) has the molecular formula C17H15NS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
PubChem CID22152659
Molecular FormulaC17H15NS
Molecular Weight265.38 g/mol
Exact Mass265.09
IUPAC Name1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene
SMILESC=CCCc1ccc(-c2ccc(N=C=S)cc2)cc1
InChIInChI=1S/C17H15NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h2,5-12H,1,3-4H2
InChIKeyQEAHTUCTKXNSQN-UHFFFAOYSA-N
XLogP5.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.38
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene?
The IUPAC name of 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene (CID 22152659) is 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene.
What is the SMILES notation for 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene?
The canonical SMILES for 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene is C=CCCc1ccc(-c2ccc(N=C=S)cc2)cc1.
What is the InChIKey of 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene?
The InChIKey is QEAHTUCTKXNSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NS/c1-2-3-4-14-5-7-15(8-6-14)16-9-11-17(12-10-16)18-13-19/h2,5-12H,1,3-4H2.
What are the key properties of 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene?
1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene has a molecular weight of 265.38 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(4-isothiocyanatophenyl)benzene is sourced from PubChem (CID 22152659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).