(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile

C16H12BrClN2S — CID 42642962

IUPAC(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(Nc1ccc(Br)cc1)=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClN2S/c1-21-16(20-14-8-4-12(17)5-9-14)15(10-19)11-2-6-13(18)7-3-11/h2-9,20H,1H3/b16-15+
InChIKeyYYGFEDSNTCQCTM-FOCLMDBBSA-N
MW379.71 g/mol
LogP5.77
Rot. Bonds4

About (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile

(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile (PubChem CID 42642962) has the molecular formula C16H12BrClN2S and a molecular weight of 379.71 g/mol. Its IUPAC name is (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
PubChem CID42642962
Molecular FormulaC16H12BrClN2S
Molecular Weight379.71 g/mol
Exact Mass377.96
IUPAC Name(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(Nc1ccc(Br)cc1)=C(\C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H12BrClN2S/c1-21-16(20-14-8-4-12(17)5-9-14)15(10-19)11-2-6-13(18)7-3-11/h2-9,20H,1H3/b16-15+
InChIKeyYYGFEDSNTCQCTM-FOCLMDBBSA-N
XLogP5.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.71
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile (CID 42642962) is (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile is CS/C(Nc1ccc(Br)cc1)=C(\C#N)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile?
The InChIKey is YYGFEDSNTCQCTM-FOCLMDBBSA-N. The full InChI is InChI=1S/C16H12BrClN2S/c1-21-16(20-14-8-4-12(17)5-9-14)15(10-19)11-2-6-13(18)7-3-11/h2-9,20H,1H3/b16-15+.
What are the key properties of (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile?
(Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile has a molecular weight of 379.71 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromoanilino)-2-(4-chlorophenyl)-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 42642962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).