(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide

C18H15Cl2IN2OS — CID 17115431

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C)cc1I
InChIInChI=1S/C18H15Cl2IN2OS/c1-10-8-16(11(2)7-15(10)21)22-18(25)23-17(24)6-4-12-3-5-13(19)9-14(12)20/h3-9H,1-2H3,(H2,22,23,24,25)/b6-4+
InChIKeyGGYFZLUDGKAHIY-GQCTYLIASA-N
MW505.21 g/mol
LogP5.74
Rot. Bonds3

About (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide

(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 17115431) has the molecular formula C18H15Cl2IN2OS and a molecular weight of 505.21 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
PubChem CID17115431
Molecular FormulaC18H15Cl2IN2OS
Molecular Weight505.21 g/mol
Exact Mass503.93
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C)cc1I
InChIInChI=1S/C18H15Cl2IN2OS/c1-10-8-16(11(2)7-15(10)21)22-18(25)23-17(24)6-4-12-3-5-13(19)9-14(12)20/h3-9H,1-2H3,(H2,22,23,24,25)/b6-4+
InChIKeyGGYFZLUDGKAHIY-GQCTYLIASA-N
XLogP5.74
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 17317013
2,5-dichloro-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]benzamide
CID 23097760
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
CID 6294188
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
(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
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566
N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1333113

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide (CID 17115431) is (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide is Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)c(C)cc1I.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is GGYFZLUDGKAHIY-GQCTYLIASA-N. The full InChI is InChI=1S/C18H15Cl2IN2OS/c1-10-8-16(11(2)7-15(10)21)22-18(25)23-17(24)6-4-12-3-5-13(19)9-14(12)20/h3-9H,1-2H3,(H2,22,23,24,25)/b6-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 505.21 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17115431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).