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

C22H17N3OS — CID 22743122

IUPAC(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3OS/c23-14-18(22(25)27-20-12-5-4-11-19(20)24)16-9-6-10-17(13-16)21(26)15-7-2-1-3-8-15/h1-13H,24-25H2/b22-18+
InChIKeyBTTKVTKPCFKIHM-RELWKKBWSA-N
MW371.47 g/mol
LogP4.44
Rot. Bonds5

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

(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile (PubChem CID 22743122) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile
PubChem CID22743122
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile
SMILESN#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C22H17N3OS/c23-14-18(22(25)27-20-12-5-4-11-19(20)24)16-9-6-10-17(13-16)21(26)15-7-2-1-3-8-15/h1-13H,24-25H2/b22-18+
InChIKeyBTTKVTKPCFKIHM-RELWKKBWSA-N
XLogP4.44
TPSA92.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.44
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile (CID 22743122) is (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile is N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile?
The InChIKey is BTTKVTKPCFKIHM-RELWKKBWSA-N. The full InChI is InChI=1S/C22H17N3OS/c23-14-18(22(25)27-20-12-5-4-11-19(20)24)16-9-6-10-17(13-16)21(26)15-7-2-1-3-8-15/h1-13H,24-25H2/b22-18+.
What are the key properties of (Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile?
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-(3-benzoylphenyl)prop-2-enenitrile has a molecular weight of 371.47 g/mol, XLogP of 4.44, 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-benzoylphenyl)prop-2-enenitrile is sourced from PubChem (CID 22743122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).