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

C16H12ClFN4O2S3 — CID 25037471

IUPAC1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H12ClFN4O2S3/c17-13-6-3-11(9-14(13)18)21-15(25)20-10-1-4-12(5-2-10)27(23,24)22-16-19-7-8-26-16/h1-9H,(H,19,22)(H2,20,21,25)
InChIKeySIBPFXQKMHTOFR-UHFFFAOYSA-N
MW442.95 g/mol
LogP4.55
Rot. Bonds5

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

1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 25037471) has the molecular formula C16H12ClFN4O2S3 and a molecular weight of 442.95 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
PubChem CID25037471
Molecular FormulaC16H12ClFN4O2S3
Molecular Weight442.95 g/mol
Exact Mass441.98
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C16H12ClFN4O2S3/c17-13-6-3-11(9-14(13)18)21-15(25)20-10-1-4-12(5-2-10)27(23,24)22-16-19-7-8-26-16/h1-9H,(H,19,22)(H2,20,21,25)
InChIKeySIBPFXQKMHTOFR-UHFFFAOYSA-N
XLogP4.55
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25043569
1-(4-phenoxyphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
CID 25046100
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678641
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921
2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 5194118
(E)-3-(2-chloro-6-fluorophenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 6176689
1-(4-chloro-3-fluorophenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 23767543
2,4,5-trichloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3577500
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
4-chloro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamoyl]benzamide
CID 25041464
2-(4-chloro-2-methylphenoxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 1291104
3-ethoxy-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4957664

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (CID 25037471) is 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is SIBPFXQKMHTOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4O2S3/c17-13-6-3-11(9-14(13)18)21-15(25)20-10-1-4-12(5-2-10)27(23,24)22-16-19-7-8-26-16/h1-9H,(H,19,22)(H2,20,21,25).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 442.95 g/mol, XLogP of 4.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 25037471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).