1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

C17H16N4O2S3 — CID 44582824

IUPAC1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C17H16N4O2S3/c1-12-2-4-13(5-3-12)19-16(24)20-14-6-8-15(9-7-14)26(22,23)21-17-18-10-11-25-17/h2-11H,1H3,(H,18,21)(H2,19,20,24)
InChIKeyVJTHXWKGZRWATQ-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.06
Rot. Bonds5

About 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 44582824) has the molecular formula C17H16N4O2S3 and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
PubChem CID44582824
Molecular FormulaC17H16N4O2S3
Molecular Weight404.54 g/mol
Exact Mass404.04
IUPAC Name1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1
InChIInChI=1S/C17H16N4O2S3/c1-12-2-4-13(5-3-12)19-16(24)20-14-6-8-15(9-7-14)26(22,23)21-17-18-10-11-25-17/h2-11H,1H3,(H,18,21)(H2,19,20,24)
InChIKeyVJTHXWKGZRWATQ-UHFFFAOYSA-N
XLogP4.06
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfathiazole
CID 5340
Acetylsulfathiazole
CID 67183
Sodium sulfathiazole
CID 12285822
2,2-Diphenyl-N-(4-(1,3-thiazol-2-ylsulfamoyl)phenyl)acetamide
CID 998021
4-((5-Isopropyl-1,3-thiazol-2-YL)amino)benzenesulfonamide
CID 5327097
2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 1010637
4-(4-Pyridin-3-yl-thiazol-2-ylamino)-benzenesulfonamide
CID 3120504
2,2-dimethyl-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}propanamide
CID 503707
2-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 3148020
1-(4-Methylphenyl)-3-(1,3-thiazol-2-yl)urea
CID 324089
4-[methyl(phenylsulfonyl)amino]-N-1,3-thiazol-2-ylbenzamide
CID 1309992
3-methyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 784406

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (CID 44582824) is 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is VJTHXWKGZRWATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S3/c1-12-2-4-13(5-3-12)19-16(24)20-14-6-8-15(9-7-14)26(22,23)21-17-18-10-11-25-17/h2-11H,1H3,(H,18,21)(H2,19,20,24).
What are the key properties of 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 404.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 44582824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).