1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea

C14H14ClN3O2S2 — CID 2212502

IUPAC1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C14H14ClN3O2S2/c1-9-2-3-11(8-13(9)15)18-14(21)17-10-4-6-12(7-5-10)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyIEISZBDYZRBZOK-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.10
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea

1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 2212502) has the molecular formula C14H14ClN3O2S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID2212502
Molecular FormulaC14H14ClN3O2S2
Molecular Weight355.87 g/mol
Exact Mass355.02
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C14H14ClN3O2S2/c1-9-2-3-11(8-13(9)15)18-14(21)17-10-4-6-12(7-5-10)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyIEISZBDYZRBZOK-UHFFFAOYSA-N
XLogP3.10
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.10
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

1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 24612359
1-(3-chloro-4-methylphenyl)-3-[3-(dimethylsulfamoyl)-4-methylphenyl]thiourea
CID 5217438
N-(3-chloro-4-methylphenyl)-2-[2-(4-sulfamoylphenyl)ethylamino]acetamide
CID 109002575
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
1-[(3,4-dichlorophenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 19649416
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea (CID 2212502) is 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is IEISZBDYZRBZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S2/c1-9-2-3-11(8-13(9)15)18-14(21)17-10-4-6-12(7-5-10)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 355.87 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 2212502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).