(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

C19H16N4OS — CID 108857325

IUPAC(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H16N4OS/c20-11-6-12-22-14-15(13-21)19(24)23-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-5,7-10,14,22H,6,12H2,(H,23,24)/b15-14-
InChIKeyPZJKCXBWHARZDR-PFONDFGASA-N
MW348.43 g/mol
LogP3.69
Rot. Bonds7

About (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (PubChem CID 108857325) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
PubChem CID108857325
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
SMILESN#CCCN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C19H16N4OS/c20-11-6-12-22-14-15(13-21)19(24)23-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-5,7-10,14,22H,6,12H2,(H,23,24)/b15-14-
InChIKeyPZJKCXBWHARZDR-PFONDFGASA-N
XLogP3.69
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-[(2-chlorophenyl)methylamino]-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857019
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-3-(2-cyanoethylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108823121
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108857060
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108857280
(Z)-3-(N-benzylanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857183
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide (CID 108857325) is (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is N#CCCN/C=C(/C#N)C(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
The InChIKey is PZJKCXBWHARZDR-PFONDFGASA-N. The full InChI is InChI=1S/C19H16N4OS/c20-11-6-12-22-14-15(13-21)19(24)23-17-9-4-5-10-18(17)25-16-7-2-1-3-8-16/h1-5,7-10,14,22H,6,12H2,(H,23,24)/b15-14-.
What are the key properties of (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide has a molecular weight of 348.43 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 108857325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).