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

C16H11Cl3N2OS — CID 2209824

IUPAC(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2OS/c17-11-4-1-10(2-5-11)3-8-15(22)21-16(23)20-14-7-6-12(18)9-13(14)19/h1-9H,(H2,20,21,22,23)/b8-3+
InChIKeyIFIRDPWJWXCSRD-FPYGCLRLSA-N
MW385.70 g/mol
LogP5.17
Rot. Bonds3

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

(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide (PubChem CID 2209824) has the molecular formula C16H11Cl3N2OS and a molecular weight of 385.70 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
PubChem CID2209824
Molecular FormulaC16H11Cl3N2OS
Molecular Weight385.70 g/mol
Exact Mass383.97
IUPAC Name(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl3N2OS/c17-11-4-1-10(2-5-11)3-8-15(22)21-16(23)20-14-7-6-12(18)9-13(14)19/h1-9H,(H2,20,21,22,23)/b8-3+
InChIKeyIFIRDPWJWXCSRD-FPYGCLRLSA-N
XLogP5.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 3384334
(E)-3-(4-bromophenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 1290272
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide (CID 2209824) is (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is IFIRDPWJWXCSRD-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H11Cl3N2OS/c17-11-4-1-10(2-5-11)3-8-15(22)21-16(23)20-14-7-6-12(18)9-13(14)19/h1-9H,(H2,20,21,22,23)/b8-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 385.70 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 2209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).