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

C14H12Cl2N4O3S2 — CID 5470529

IUPAC1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2N4O3S2/c15-11-6-3-9(7-12(11)16)18-13(21)20-14(24)19-8-1-4-10(5-2-8)25(17,22)23/h1-7H,(H2,17,22,23)(H3,18,19,20,21,24)
InChIKeyBHRYPOLBQHIEFD-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.16
Rot. Bonds3

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

1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (PubChem CID 5470529) has the molecular formula C14H12Cl2N4O3S2 and a molecular weight of 419.32 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
PubChem CID5470529
Molecular FormulaC14H12Cl2N4O3S2
Molecular Weight419.32 g/mol
Exact Mass417.97
IUPAC Name1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C14H12Cl2N4O3S2/c15-11-6-3-9(7-12(11)16)18-13(21)20-14(24)19-8-1-4-10(5-2-8)25(17,22)23/h1-7H,(H2,17,22,23)(H3,18,19,20,21,24)
InChIKeyBHRYPOLBQHIEFD-UHFFFAOYSA-N
XLogP3.16
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.16
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

AI-204/31750036
CID 730672
1-[4-[(3,4-Dichlorophenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 2956323
1-(4-Chlorophenyl)-3-(3-sulfamoylphenyl)urea
CID 4157467
1-(3-Chlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 307505
4-{[(4-Chloro-2-fluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 17250082
1-(3-Chloro-4-fluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 27870091
1-(2,5-Dichlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836512
1-(2,3,4,5,6-Pentachlorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836515
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 2956368
4-(2-{[({[(3,4-Dichlorophenyl)amino]carbonyl}amino)carbonothioyl]amino}ethyl)benzenesulfonamide
CID 10765823
3-chloro-N-(3,5-dichlorophenylcarbamoyl)benzenesulfonamide
CID 54587610
1-(4-Chlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
CID 122179662

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (CID 5470529) is 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is NS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The InChIKey is BHRYPOLBQHIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N4O3S2/c15-11-6-3-9(7-12(11)16)18-13(21)20-14(24)19-8-1-4-10(5-2-8)25(17,22)23/h1-7H,(H2,17,22,23)(H3,18,19,20,21,24).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
1-(3,4-dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea has a molecular weight of 419.32 g/mol, XLogP of 3.16, 3 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)carbamothioyl]urea is sourced from PubChem (CID 5470529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).