2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

C19H16FN5O4S2 — CID 3117870

IUPAC2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H16FN5O4S2/c1-29-18-16(21-10-11-22-18)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-17(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,25)(H2,23,24,26,30)
InChIKeyBXOZJPQJQAVKEA-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.55
Rot. Bonds6

About 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide

2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 3117870) has the molecular formula C19H16FN5O4S2 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID3117870
Molecular FormulaC19H16FN5O4S2
Molecular Weight461.50 g/mol
Exact Mass461.06
IUPAC Name2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCOc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1
InChIInChI=1S/C19H16FN5O4S2/c1-29-18-16(21-10-11-22-18)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-17(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,25)(H2,23,24,26,30)
InChIKeyBXOZJPQJQAVKEA-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'}

Analyze 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide 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

N-({4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl}carbamothioyl)pyridine-4-carboxamide
CID 1994988
N-({4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl}carbamothioyl)pyridine-3-carboxamide
CID 2035178
N-(3-methoxypyrazin-2-yl)-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzenesulfonamide
CID 1151278
N-(3-Methoxy-pyrazin-2-yl)-4-[3-(3-phenyl-acryloyl)-thioureido]-benzenesulfonamide
CID 1858963
N-({4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}carbamothioyl)benzamide
CID 1974274
N-(4-{[(4-{[(3-methoxy-2-pyrazinyl)amino]sulfonyl}phenyl)amino]sulfonyl}phenyl)acetamide
CID 2193649
2-Bromo-N-{4-[(3-methoxypyrazin-2-YL)sulfamoyl]phenyl}benzamide
CID 4227972
N-{4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}-3-methylbenzamide
CID 1078905
4-Fluoro-N-{4-[(3-methoxypyrazin-2-YL)sulfamoyl]phenyl}benzamide
CID 1194340
N-({4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl}carbamothioyl)pyridine-3-carboxamide
CID 1859112
4-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 1950007
(E)-3-(4-fluorophenyl)-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 1968675

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 3117870) is 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2F)cc1.
What is the InChIKey of 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is BXOZJPQJQAVKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O4S2/c1-29-18-16(21-10-11-22-18)25-31(27,28)13-8-6-12(7-9-13)23-19(30)24-17(26)14-4-2-3-5-15(14)20/h2-11H,1H3,(H,21,25)(H2,23,24,26,30).
What are the key properties of 2-fluoro-N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide?
2-fluoro-N-[[4-[(3-methoxypyrazin-2-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-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3117870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).