2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C19H16FN5O4S2 — CID 25047127

IUPAC2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)ncn1
InChIInChI=1S/C19H16FN5O4S2/c1-29-17-10-16(21-11-22-17)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-18(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,22,25)(H2,23,24,26,30)
InChIKeyMMVFHIHOFYBXRT-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.55
Rot. Bonds6

About 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 25047127) has the molecular formula C19H16FN5O4S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID25047127
Molecular FormulaC19H16FN5O4S2
Molecular Weight461.50 g/mol
Exact Mass461.06
IUPAC Name2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)ncn1
InChIInChI=1S/C19H16FN5O4S2/c1-29-17-10-16(21-11-22-17)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-18(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,22,25)(H2,23,24,26,30)
InChIKeyMMVFHIHOFYBXRT-UHFFFAOYSA-N
XLogP2.55
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
2-fluoro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950384
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 54783055
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 54783047
5-bromo-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-2-propoxybenzamide
CID 54783300
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
CID 54783344
(E)-3-(2-chlorophenyl)-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 54783037
N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 54783345
4-chloro-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 3917847
3,4,5-trihydroxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 90479890
2-butoxy-N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]benzamide
CID 54782829

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 25047127) is 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3F)cc2)ncn1.
What is the InChIKey of 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is MMVFHIHOFYBXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S2/c1-29-17-10-16(21-11-22-17)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-18(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,22,25)(H2,23,24,26,30).
What are the key properties of 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 461.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 25047127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).