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

C17H12Cl3N3O2S — CID 6126200

IUPAC(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3O2S/c18-12-5-2-11(3-6-12)16(25)22-23-17(26)21-15(24)8-4-10-1-7-13(19)9-14(10)20/h1-9H,(H,22,25)(H2,21,23,24,26)/b8-4+
InChIKeyOAOMILGBIDJWRE-XBXARRHUSA-N
MW428.73 g/mol
LogP4.00
Rot. Bonds3

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

(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 6126200) has the molecular formula C17H12Cl3N3O2S and a molecular weight of 428.73 g/mol. Its IUPAC name is (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID6126200
Molecular FormulaC17H12Cl3N3O2S
Molecular Weight428.73 g/mol
Exact Mass426.97
IUPAC Name(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl3N3O2S/c18-12-5-2-11(3-6-12)16(25)22-23-17(26)21-15(24)8-4-10-1-7-13(19)9-14(10)20/h1-9H,(H,22,25)(H2,21,23,24,26)/b8-4+
InChIKeyOAOMILGBIDJWRE-XBXARRHUSA-N
XLogP4.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.73
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(4-acetylphenyl)carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 6160851
2-[3-(2,4-dichlorophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 4508044
4-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]benzohydrazide
CID 6133133
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232564
3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4926114
(E)-3-(2,4-dichlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 1346256
(E)-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17104886
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 4938361
(E)-3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 6234500
2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]carbamothioylamino]-5-iodobenzoic acid
CID 6294188
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 6126200) is (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is OAOMILGBIDJWRE-XBXARRHUSA-N. The full InChI is InChI=1S/C17H12Cl3N3O2S/c18-12-5-2-11(3-6-12)16(25)22-23-17(26)21-15(24)8-4-10-1-7-13(19)9-14(10)20/h1-9H,(H,22,25)(H2,21,23,24,26)/b8-4+.
What are the key properties of (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 428.73 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 6126200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).