1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea

C15H14Cl2N4O3S2 — CID 5470531

IUPAC1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2N4O3S2/c16-12-6-3-10(7-13(12)17)20-14(22)21-15(25)19-8-9-1-4-11(5-2-9)26(18,23)24/h1-7H,8H2,(H2,18,23,24)(H3,19,20,21,22,25)
InChIKeyDLLSQQSPPYJHJW-UHFFFAOYSA-N
MW433.34 g/mol
LogP2.84
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea

1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea (PubChem CID 5470531) has the molecular formula C15H14Cl2N4O3S2 and a molecular weight of 433.34 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
PubChem CID5470531
Molecular FormulaC15H14Cl2N4O3S2
Molecular Weight433.34 g/mol
Exact Mass431.99
IUPAC Name1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(CNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H14Cl2N4O3S2/c16-12-6-3-10(7-13(12)17)20-14(22)21-15(25)19-8-9-1-4-11(5-2-9)26(18,23)24/h1-7H,8H2,(H2,18,23,24)(H3,19,20,21,22,25)
InChIKeyDLLSQQSPPYJHJW-UHFFFAOYSA-N
XLogP2.84
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
3-[(4-sulfamoylphenyl)methylcarbamothioylamino]benzoic acid
CID 10406538
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
1-(4-chloro-3-fluorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 51116721
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylamino]prop-2-enamide
CID 108821788
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-2-(4-sulfamoylphenyl)acetamide
CID 56511069
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-(2-amino-2-sulfanylideneethyl)-3-(3,4-dichlorophenyl)urea
CID 61127485
2,6-dichloro-N-[(4-sulfamoylphenyl)methyl]pyridine-4-carboxamide
CID 84580537
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-[(4-methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)urea
CID 27870188

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea (CID 5470531) is 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea is NS(=O)(=O)c1ccc(CNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea?
The InChIKey is DLLSQQSPPYJHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4O3S2/c16-12-6-3-10(7-13(12)17)20-14(22)21-15(25)19-8-9-1-4-11(5-2-9)26(18,23)24/h1-7H,8H2,(H2,18,23,24)(H3,19,20,21,22,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea?
1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea has a molecular weight of 433.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)methylcarbamothioyl]urea is sourced from PubChem (CID 5470531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).