2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide

C16H12Cl3N3O2S — CID 4937082

IUPAC2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3N3O2S/c17-10-3-1-9(2-4-10)7-14(23)20-16(25)22-21-15(24)12-6-5-11(18)8-13(12)19/h1-6,8H,7H2,(H,21,24)(H2,20,22,23,25)
InChIKeyHDXFTFGWJKJGAT-UHFFFAOYSA-N
MW416.72 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide (PubChem CID 4937082) has the molecular formula C16H12Cl3N3O2S and a molecular weight of 416.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
PubChem CID4937082
Molecular FormulaC16H12Cl3N3O2S
Molecular Weight416.72 g/mol
Exact Mass414.97
IUPAC Name2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H12Cl3N3O2S/c17-10-3-1-9(2-4-10)7-14(23)20-16(25)22-21-15(24)12-6-5-11(18)8-13(12)19/h1-6,8H,7H2,(H,21,24)(H2,20,22,23,25)
InChIKeyHDXFTFGWJKJGAT-UHFFFAOYSA-N
XLogP3.53
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.72
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
2-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]benzamide
CID 4636694
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238
2,4-dichloro-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3508978
N-[(2,4-dichlorobenzoyl)amino]carbamodithioate
CID 135747047
2,4-dichloro-N-[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]benzamide
CID 1348326
methyl 4-[[(2,4-dichlorobenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178688
1-butyl-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 40648193
2-(4-chlorophenyl)-N-[[(4-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4937128
2,4-dichloro-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3508977
N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4938312
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide (CID 4937082) is 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide?
The InChIKey is HDXFTFGWJKJGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O2S/c17-10-3-1-9(2-4-10)7-14(23)20-16(25)22-21-15(24)12-6-5-11(18)8-13(12)19/h1-6,8H,7H2,(H,21,24)(H2,20,22,23,25).
What are the key properties of 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide has a molecular weight of 416.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]acetamide is sourced from PubChem (CID 4937082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).