1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea

C11H9Cl2N3O3S3 — CID 59654557

IUPAC1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
SMILESNS(=O)(=O)c1scc(NC(=S)Nc2cccc(Cl)c2Cl)c1O
InChIInChI=1S/C11H9Cl2N3O3S3/c12-5-2-1-3-6(8(5)13)15-11(20)16-7-4-21-10(9(7)17)22(14,18)19/h1-4,17H,(H2,14,18,19)(H2,15,16,20)
InChIKeyCVXRPOMQUZORSH-UHFFFAOYSA-N
MW398.32 g/mol
LogP3.22
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea

1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea (PubChem CID 59654557) has the molecular formula C11H9Cl2N3O3S3 and a molecular weight of 398.32 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
PubChem CID59654557
Molecular FormulaC11H9Cl2N3O3S3
Molecular Weight398.32 g/mol
Exact Mass396.92
IUPAC Name1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
SMILESNS(=O)(=O)c1scc(NC(=S)Nc2cccc(Cl)c2Cl)c1O
InChIInChI=1S/C11H9Cl2N3O3S3/c12-5-2-1-3-6(8(5)13)15-11(20)16-7-4-21-10(9(7)17)22(14,18)19/h1-4,17H,(H2,14,18,19)(H2,15,16,20)
InChIKeyCVXRPOMQUZORSH-UHFFFAOYSA-N
XLogP3.22
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea
CID 59654480
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
CID 2731362
N-[4-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
CID 57052154
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 5-sulfamoylthiophene-3-carboxylate
CID 46684045
1-(2,3-dichlorophenyl)-3-[(4-fluorophenyl)sulfonylamino]thiourea
CID 2206508
1-carbamothioyl-N-(2,3-dichlorophenyl)cyclobutane-1-carboxamide
CID 80591786
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(2,3-dichlorophenyl)-3-[5-[ethyl(methyl)sulfamoyl]-4-oxothiophen-3-yl]thiourea
CID 11583010
1-(1-benzothiophene-3-carbonylamino)-3-(2,3-dichlorophenyl)thiourea
CID 2205585
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea (CID 59654557) is 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea is NS(=O)(=O)c1scc(NC(=S)Nc2cccc(Cl)c2Cl)c1O.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea?
The InChIKey is CVXRPOMQUZORSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O3S3/c12-5-2-1-3-6(8(5)13)15-11(20)16-7-4-21-10(9(7)17)22(14,18)19/h1-4,17H,(H2,14,18,19)(H2,15,16,20).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea?
1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea has a molecular weight of 398.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea is sourced from PubChem (CID 59654557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).