(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

C17H16N4OS — CID 108818057

IUPAC(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C17H16N4OS/c1-23-16-4-2-3-15(9-16)20-11-12(10-18)17(22)21-14-7-5-13(19)6-8-14/h2-9,11,20H,19H2,1H3,(H,21,22)/b12-11-
InChIKeyUKUHMCBCIVQVII-QXMHVHEDSA-N
MW324.41 g/mol
LogP3.45
Rot. Bonds5

About (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide

(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (PubChem CID 108818057) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
PubChem CID108818057
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
SMILESCSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1
InChIInChI=1S/C17H16N4OS/c1-23-16-4-2-3-15(9-16)20-11-12(10-18)17(22)21-14-7-5-13(19)6-8-14/h2-9,11,20H,19H2,1H3,(H,21,22)/b12-11-
InChIKeyUKUHMCBCIVQVII-QXMHVHEDSA-N
XLogP3.45
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
4-[[(Z)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819176
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
3-[[(Z)-3-(4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzenesulfonic acid
CID 108817923
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825141
(Z)-N-(4-aminophenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108818132
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-N-(4-aminophenyl)-3-(4-bromo-3-methylanilino)-2-cyanoprop-2-enamide
CID 108818217
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-3-(3-acetamidoanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827436
3-[[(Z)-3-(4-acetamidoanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108818291

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide (CID 108818057) is (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is CSc1cccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2)c1.
What is the InChIKey of (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
The InChIKey is UKUHMCBCIVQVII-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-23-16-4-2-3-15(9-16)20-11-12(10-18)17(22)21-14-7-5-13(19)6-8-14/h2-9,11,20H,19H2,1H3,(H,21,22)/b12-11-.
What are the key properties of (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide?
(Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-aminophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide is sourced from PubChem (CID 108818057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).