N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide

C20H19Cl2N3O2S — CID 1333113

IUPACN-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl2N3O2S/c1-12(2)19(27)23-15-4-3-5-16(11-15)24-20(28)25-18(26)9-7-13-6-8-14(21)10-17(13)22/h3-12H,1-2H3,(H,23,27)(H2,24,25,26,28)
InChIKeyGBXUUHCEVXOIEU-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.11
Rot. Bonds5

About N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide

N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 1333113) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID1333113
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC NameN-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C20H19Cl2N3O2S/c1-12(2)19(27)23-15-4-3-5-16(11-15)24-20(28)25-18(26)9-7-13-6-8-14(21)10-17(13)22/h3-12H,1-2H3,(H,23,27)(H2,24,25,26,28)
InChIKeyGBXUUHCEVXOIEU-UHFFFAOYSA-N
XLogP5.11
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.11
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

3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
3-(2,4-dichlorophenyl)-N-[[3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]prop-2-enamide
CID 3535728
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4238227
3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 868727
(E)-3-(2,4-dichlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 6115822
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide (CID 1333113) is N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)C=Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is GBXUUHCEVXOIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-12(2)19(27)23-15-4-3-5-16(11-15)24-20(28)25-18(26)9-7-13-6-8-14(21)10-17(13)22/h3-12H,1-2H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide?
N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 436.36 g/mol, XLogP of 5.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 1333113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).