4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C19H16FN5O4S2 — CID 6410986

IUPAC4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1
InChIInChI=1S/C19H16FN5O4S2/c1-29-17-11-10-16(23-24-17)25-31(27,28)15-8-6-14(7-9-15)21-19(30)22-18(26)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,23,25)(H2,21,22,26,30)
InChIKeyBURQGHZKCRJNRP-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.55
Rot. Bonds6

About 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 6410986) has the molecular formula C19H16FN5O4S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID6410986
Molecular FormulaC19H16FN5O4S2
Molecular Weight461.50 g/mol
Exact Mass461.06
IUPAC Name4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1
InChIInChI=1S/C19H16FN5O4S2/c1-29-17-11-10-16(23-24-17)25-31(27,28)15-8-6-14(7-9-15)21-19(30)22-18(26)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,23,25)(H2,21,22,26,30)
InChIKeyBURQGHZKCRJNRP-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

2,2,2-trifluoro-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]acetamide
CID 628321
3-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25046587
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 1015213
2-hydroxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]benzamide
CID 6414370
3-(4-bromophenyl)-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 6794348
1-[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)thiourea
CID 4985480
3-fluoro-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 178030232
N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6832228
2-fluoro-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 25047127
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
N-[[4-(benzylsulfamoyl)phenyl]carbamothioyl]-4-fluorobenzamide
CID 4929080

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 6410986) is 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1ccc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)nn1.
What is the InChIKey of 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is BURQGHZKCRJNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S2/c1-29-17-11-10-16(23-24-17)25-31(27,28)15-8-6-14(7-9-15)21-19(30)22-18(26)12-2-4-13(20)5-3-12/h2-11H,1H3,(H,23,25)(H2,21,22,26,30).
What are the key properties of 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
4-fluoro-N-[[4-[(6-methoxypyridazin-3-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 4-fluoro-N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 6410986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).