1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea

C13H10Cl3N3O2S2 — CID 2210658

IUPAC1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl3N3O2S2/c14-9-5-11(16)12(6-10(9)15)19-13(22)18-7-1-3-8(4-2-7)23(17,20)21/h1-6H,(H2,17,20,21)(H2,18,19,22)
InChIKeyNIHNKDUEQWIRFU-UHFFFAOYSA-N
MW410.74 g/mol
LogP4.10
Rot. Bonds3

About 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea

1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea (PubChem CID 2210658) has the molecular formula C13H10Cl3N3O2S2 and a molecular weight of 410.74 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
PubChem CID2210658
Molecular FormulaC13H10Cl3N3O2S2
Molecular Weight410.74 g/mol
Exact Mass408.93
IUPAC Name1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C13H10Cl3N3O2S2/c14-9-5-11(16)12(6-10(9)15)19-13(22)18-7-1-3-8(4-2-7)23(17,20)21/h1-6H,(H2,17,20,21)(H2,18,19,22)
InChIKeyNIHNKDUEQWIRFU-UHFFFAOYSA-N
XLogP4.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.74
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-Dichlorophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4832002
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
1-(4-Chlorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
CID 122179662
Benzenesulfonamide, 4-[[[(3,4-dichlorophenyl)amino]carbonyl]amino]-
CID 250644
N-([(3,4-dichlorophenyl)amino]carbonyl)benzenesulfonamide
CID 10246947
1-[4-[(4-Chlorophenyl)sulfamoyl]phenyl]-3-methylthiourea
CID 19678575
4-Chloro-N-([(3,4-dichlorophenyl)amino]carbonyl)benzenesulfonamide
CID 14480020
1-(3,4-Dichlorophenyl)-3-(4-sulfamoylphenyl)-2-thiourea
CID 4147516

Frequently Asked Questions

What is the IUPAC name of 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea (CID 2210658) is 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The InChIKey is NIHNKDUEQWIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl3N3O2S2/c14-9-5-11(16)12(6-10(9)15)19-13(22)18-7-1-3-8(4-2-7)23(17,20)21/h1-6H,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea has a molecular weight of 410.74 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-(2,4,5-trichlorophenyl)thiourea is sourced from PubChem (CID 2210658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).