4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol

C16H15NS — CID 89165670

IUPAC4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
SMILESNc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C16H15NS/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,18H,17H2/b3-1+,4-2+
InChIKeyGJSCVFBNBSGRGU-ZPUQHVIOSA-N
MW253.37 g/mol
LogP4.28
Rot. Bonds3

About 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol

4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol (PubChem CID 89165670) has the molecular formula C16H15NS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
PubChem CID89165670
Molecular FormulaC16H15NS
Molecular Weight253.37 g/mol
Exact Mass253.09
IUPAC Name4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
SMILESNc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C16H15NS/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,18H,17H2/b3-1+,4-2+
InChIKeyGJSCVFBNBSGRGU-ZPUQHVIOSA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol?
The IUPAC name of 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol (CID 89165670) is 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol.
What is the SMILES notation for 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol?
The canonical SMILES for 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol is Nc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol?
The InChIKey is GJSCVFBNBSGRGU-ZPUQHVIOSA-N. The full InChI is InChI=1S/C16H15NS/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,18H,17H2/b3-1+,4-2+.
What are the key properties of 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol?
4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol has a molecular weight of 253.37 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol is sourced from PubChem (CID 89165670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).