1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea

C13H11Cl2N3O2S2 — CID 4147516

IUPAC1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C13H11Cl2N3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21)
InChIKeyQMIWMLSTKCUDPM-UHFFFAOYSA-N
MW376.29 g/mol
LogP3.45
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea

1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 4147516) has the molecular formula C13H11Cl2N3O2S2 and a molecular weight of 376.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID4147516
Molecular FormulaC13H11Cl2N3O2S2
Molecular Weight376.29 g/mol
Exact Mass374.97
IUPAC Name1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C13H11Cl2N3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21)
InChIKeyQMIWMLSTKCUDPM-UHFFFAOYSA-N
XLogP3.45
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 53.45
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

AI-204/31750036
CID 730672
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1-(3-Chlorophenyl)-3-(4-sulfamoylphenyl)urea
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4-{[(4-Chloro-2-fluorophenyl)carbamoyl]amino}benzenesulfonamide
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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
1-(2,4-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832009
1-(3,4-Dichlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
CID 5470529
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CID 122179662

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea (CID 4147516) is 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is QMIWMLSTKCUDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O2S2/c14-11-6-3-9(7-12(11)15)18-13(21)17-8-1-4-10(5-2-8)22(16,19)20/h1-7H,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3,4-dichlorophenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 376.29 g/mol, XLogP of 3.45, 3 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-sulfamoylphenyl)thiourea is sourced from PubChem (CID 4147516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).