(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile

C21H17N3OS — CID 22743098

IUPAC(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N3OS/c22-14-18(21(24)26-20-12-5-4-11-19(20)23)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,23-24H2/b21-18+
InChIKeyOJGCVEPSOPWGAA-DYTRJAOYSA-N
MW359.45 g/mol
LogP5.00
Rot. Bonds5

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

(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile (PubChem CID 22743098) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile
PubChem CID22743098
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC Name(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N3OS/c22-14-18(21(24)26-20-12-5-4-11-19(20)23)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,23-24H2/b21-18+
InChIKeyOJGCVEPSOPWGAA-DYTRJAOYSA-N
XLogP5.00
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(2-phenoxyphenyl)prop-2-enenitrile
CID 44283657
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(4-phenoxyphenyl)prop-2-enenitrile
CID 44283743
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
5-Fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
CID 43304103
4-[2-(2-Amino-4-fluorophenyl)sulfanylethoxy]benzonitrile
CID 43304157
5-Fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 43304236
4-Fluoro-2-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79144033
4-Fluoro-2-[3-(3-methylphenoxy)propylsulfanyl]aniline
CID 79147632
4-[2-(2-Amino-5-fluorophenyl)sulfanylethoxy]benzonitrile
CID 79148615
4-[(2-Amino-4-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791477
4-[(2-Amino-5-fluorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791526
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(2-methyl-3-phenoxyphenyl)prop-2-enenitrile
CID 9907562

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile (CID 22743098) is (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile is N#C/C(=C(/N)Sc1ccccc1N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile?
The InChIKey is OJGCVEPSOPWGAA-DYTRJAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c22-14-18(21(24)26-20-12-5-4-11-19(20)23)15-7-6-10-17(13-15)25-16-8-2-1-3-9-16/h1-13H,23-24H2/b21-18+.
What are the key properties of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile?
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile has a molecular weight of 359.45 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-phenoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 22743098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).