(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

C19H17Cl2N3O2S — CID 1346256

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-2-17(25)22-14-6-8-15(9-7-14)23-19(27)24-18(26)10-4-12-3-5-13(20)11-16(12)21/h3-11H,2H2,1H3,(H,22,25)(H2,23,24,26,27)/b10-4+
InChIKeyBZKMQBBAIXXWRM-ONNFQVAWSA-N
MW422.34 g/mol
LogP4.87
Rot. Bonds5

About (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 1346256) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
PubChem CID1346256
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O2S/c1-2-17(25)22-14-6-8-15(9-7-14)23-19(27)24-18(26)10-4-12-3-5-13(20)11-16(12)21/h3-11H,2H2,1H3,(H,22,25)(H2,23,24,26,27)/b10-4+
InChIKeyBZKMQBBAIXXWRM-ONNFQVAWSA-N
XLogP4.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
3-(2,4-dichlorophenyl)-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4264080
N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1333113
(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
CID 2041498
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17115431
3-(3,5-dichloro-2-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 1421909
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2,4-dichlorophenyl)-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 5139454
(E)-3-(2,4-dichlorophenyl)-N-[4-[[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]methyl]phenyl]prop-2-enamide
CID 6184980
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide (CID 1346256) is (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is BZKMQBBAIXXWRM-ONNFQVAWSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c1-2-17(25)22-14-6-8-15(9-7-14)23-19(27)24-18(26)10-4-12-3-5-13(20)11-16(12)21/h3-11H,2H2,1H3,(H,22,25)(H2,23,24,26,27)/b10-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 422.34 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1346256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).