2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C18H15FN4O4S2 — CID 4950384

IUPAC2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)no1
InChIInChI=1S/C18H15FN4O4S2/c1-11-10-16(22-27-11)23-29(25,26)13-8-6-12(7-9-13)20-18(28)21-17(24)14-4-2-3-5-15(14)19/h2-10H,1H3,(H,22,23)(H2,20,21,24,28)
InChIKeyJFAOQOOCCCTDGK-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.05
Rot. Bonds5

About 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4950384) has the molecular formula C18H15FN4O4S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4950384
Molecular FormulaC18H15FN4O4S2
Molecular Weight434.47 g/mol
Exact Mass434.05
IUPAC Name2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)no1
InChIInChI=1S/C18H15FN4O4S2/c1-11-10-16(22-27-11)23-29(25,26)13-8-6-12(7-9-13)20-18(28)21-17(24)14-4-2-3-5-15(14)19/h2-10H,1H3,(H,22,23)(H2,20,21,24,28)
InChIKeyJFAOQOOCCCTDGK-UHFFFAOYSA-N
XLogP3.05
TPSA113.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.05
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

2-chloro-4-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 2374104
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 2730721
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
2-iodo-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
CID 1108217
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 2062431
1-(2-methoxyphenyl)-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 25046157
1-ethyl-3-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]thiourea
CID 2730614
N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142676
1-N,4-N-bis[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzene-1,4-dicarboxamide
CID 5175832
4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]-N-phenylbenzamide
CID 109061637
N-(2,6-difluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]benzamide
CID 109061835

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4950384) is 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)no1.
What is the InChIKey of 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is JFAOQOOCCCTDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O4S2/c1-11-10-16(22-27-11)23-29(25,26)13-8-6-12(7-9-13)20-18(28)21-17(24)14-4-2-3-5-15(14)19/h2-10H,1H3,(H,22,23)(H2,20,21,24,28).
What are the key properties of 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 434.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4950384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).