2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide

C18H15Cl3N4O3S — CID 3540219

IUPAC2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H15Cl3N4O3S/c19-10-5-6-14(13(21)9-10)22-15(26)7-8-16(27)24-25-18(29)23-17(28)11-3-1-2-4-12(11)20/h1-6,9H,7-8H2,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyANJVOLVJWQDYMX-UHFFFAOYSA-N
MW473.77 g/mol
LogP3.70
Rot. Bonds5

About 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide

2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide (PubChem CID 3540219) has the molecular formula C18H15Cl3N4O3S and a molecular weight of 473.77 g/mol. Its IUPAC name is 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
PubChem CID3540219
Molecular FormulaC18H15Cl3N4O3S
Molecular Weight473.77 g/mol
Exact Mass471.99
IUPAC Name2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide
SMILESO=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccccc1Cl
InChIInChI=1S/C18H15Cl3N4O3S/c19-10-5-6-14(13(21)9-10)22-15(26)7-8-16(27)24-25-18(29)23-17(28)11-3-1-2-4-12(11)20/h1-6,9H,7-8H2,(H,22,26)(H,24,27)(H2,23,25,28,29)
InChIKeyANJVOLVJWQDYMX-UHFFFAOYSA-N
XLogP3.70
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.77
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-[2-[3-(2-chlorophenyl)prop-2-enoylcarbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4510028
N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4659713
2,4-dichloro-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 3505238
N-(2-chlorophenyl)-4-oxo-4-[2-[(2-phenylacetyl)carbamothioyl]hydrazinyl]butanamide
CID 4505087
4-[2-[[2-(2,4-dibromophenoxy)acetyl]carbamothioyl]hydrazinyl]-N-(2,4-dichlorophenyl)-4-oxobutanamide
CID 4505747
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
CID 4928103
N-(2-chlorophenyl)-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089778
2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 1048232
2,4-dichloro-N-[[(2-hydroxybenzoyl)amino]carbamothioyl]benzamide
CID 3504913
N-(2,4-dichlorophenyl)-4-[2-(2,2-dimethylpropanoyl)hydrazinyl]-4-oxobutanamide
CID 4927502
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide (CID 3540219) is 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide is O=C(CCC(=O)Nc1ccc(Cl)cc1Cl)NNC(=S)NC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
The InChIKey is ANJVOLVJWQDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3N4O3S/c19-10-5-6-14(13(21)9-10)22-15(26)7-8-16(27)24-25-18(29)23-17(28)11-3-1-2-4-12(11)20/h1-6,9H,7-8H2,(H,22,26)(H,24,27)(H2,23,25,28,29).
What are the key properties of 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide?
2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide has a molecular weight of 473.77 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3540219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).