1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea

C19H13Cl4N3O2S2 — CID 19678641

IUPAC1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
SMILESO=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H13Cl4N3O2S2/c20-15-7-3-12(9-17(15)22)25-19(29)24-11-1-5-14(6-2-11)30(27,28)26-13-4-8-16(21)18(23)10-13/h1-10,26H,(H2,24,25,29)
InChIKeyXBVJFWXWUIRKPI-UHFFFAOYSA-N
MW521.28 g/mol
LogP6.91
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea

1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea (PubChem CID 19678641) has the molecular formula C19H13Cl4N3O2S2 and a molecular weight of 521.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
PubChem CID19678641
Molecular FormulaC19H13Cl4N3O2S2
Molecular Weight521.28 g/mol
Exact Mass518.92
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
SMILESO=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H13Cl4N3O2S2/c20-15-7-3-12(9-17(15)22)25-19(29)24-11-1-5-14(6-2-11)30(27,28)26-13-4-8-16(21)18(23)10-13/h1-10,26H,(H2,24,25,29)
InChIKeyXBVJFWXWUIRKPI-UHFFFAOYSA-N
XLogP6.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678676
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyphenyl)thiourea
CID 19678627
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-phenylurea
CID 4171462
N-(3,4-dichlorophenyl)-4-fluorobenzenesulfonamide
CID 711099
methyl 2-[[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19678693
2-chloro-N-(3,4-dichlorophenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778231
N-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3,4,5-trihydroxybenzamide
CID 45268473
N-(3,4-dichlorophenyl)-4-[3-(4-ethylphenyl)-2-sulfanylidenepropyl]benzenesulfonamide
CID 162264175
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25037471
1-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-3-(3-methylphenyl)thiourea
CID 19679968

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea (CID 19678641) is 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea is O=S(=O)(Nc1ccc(Cl)c(Cl)c1)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea?
The InChIKey is XBVJFWXWUIRKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl4N3O2S2/c20-15-7-3-12(9-17(15)22)25-19(29)24-11-1-5-14(6-2-11)30(27,28)26-13-4-8-16(21)18(23)10-13/h1-10,26H,(H2,24,25,29).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea has a molecular weight of 521.28 g/mol, XLogP of 6.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea is sourced from PubChem (CID 19678641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).