4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

C17H13FN4O3S3 — CID 3107107

IUPAC4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O3S3/c18-12-3-1-11(2-4-12)15(23)21-16(26)20-13-5-7-14(8-6-13)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)
InChIKeyZEAFGAQSNUWDLU-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.21
Rot. Bonds5

About 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide

4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 3107107) has the molecular formula C17H13FN4O3S3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID3107107
Molecular FormulaC17H13FN4O3S3
Molecular Weight436.52 g/mol
Exact Mass436.01
IUPAC Name4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H13FN4O3S3/c18-12-3-1-11(2-4-12)15(23)21-16(26)20-13-5-7-14(8-6-13)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26)
InChIKeyZEAFGAQSNUWDLU-UHFFFAOYSA-N
XLogP3.21
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylsulfamoyl)-N-(5-methyl-1,3-thiazol-2-yl)-2-(pyrrolidin-1-yl)benzamide
CID 2519269
2,2-Diphenyl-N-(4-(1,3-thiazol-2-ylsulfamoyl)phenyl)acetamide
CID 998021
Benzamide, 4-[(3,3-dimethyl-1-oxobutyl)amino]-3,5-difluoro-N-2-thiazolyl-
CID 16122818
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 8762613
4-[methyl(phenylsulfonyl)amino]-N-1,3-thiazol-2-ylbenzamide
CID 1309992
4-[(4-chlorophenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 1336667
2-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 577307
3-cyclohexyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 1080629
3-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-{4-[(1,3-thiazol-2-ylamino)sulfonyl]phenyl}propanamide
CID 5817814
4-(3,3-Dimethyl-butyrylamino)-3-fluoro-n-thiazol-2-yl-benzamide
CID 11382077
CRAC inhibitor 44
CID 24830797
4-(1,3-thiazol-2-ylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 57732195

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 3107107) is 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZEAFGAQSNUWDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN4O3S3/c18-12-3-1-11(2-4-12)15(23)21-16(26)20-13-5-7-14(8-6-13)28(24,25)22-17-19-9-10-27-17/h1-10H,(H,19,22)(H2,20,21,23,26).
What are the key properties of 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3107107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).