(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile

C22H19N3S — CID 22743105

IUPAC(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C22H19N3S/c23-15-21(22(25)26-20-11-9-19(24)10-12-20)18-8-4-7-17(14-18)13-16-5-2-1-3-6-16/h1-12,14H,13,24-25H2/b22-21+
InChIKeyDDSARZDJTFCEAH-QURGRASLSA-N
MW357.48 g/mol
LogP4.80
Rot. Bonds5

About (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile

(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile (PubChem CID 22743105) has the molecular formula C22H19N3S and a molecular weight of 357.48 g/mol. Its IUPAC name is (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile
PubChem CID22743105
Molecular FormulaC22H19N3S
Molecular Weight357.48 g/mol
Exact Mass357.13
IUPAC Name(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(Cc2ccccc2)c1
InChIInChI=1S/C22H19N3S/c23-15-21(22(25)26-20-11-9-19(24)10-12-20)18-8-4-7-17(14-18)13-16-5-2-1-3-6-16/h1-12,14H,13,24-25H2/b22-21+
InChIKeyDDSARZDJTFCEAH-QURGRASLSA-N
XLogP4.80
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile (CID 22743105) is (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile is N#C/C(=C(/N)Sc1ccc(N)cc1)c1cccc(Cc2ccccc2)c1.
What is the InChIKey of (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile?
The InChIKey is DDSARZDJTFCEAH-QURGRASLSA-N. The full InChI is InChI=1S/C22H19N3S/c23-15-21(22(25)26-20-11-9-19(24)10-12-20)18-8-4-7-17(14-18)13-16-5-2-1-3-6-16/h1-12,14H,13,24-25H2/b22-21+.
What are the key properties of (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile?
(Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile has a molecular weight of 357.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(4-aminophenyl)sulfanyl-2-(3-benzylphenyl)prop-2-enenitrile is sourced from PubChem (CID 22743105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).