N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide

C16H14N6O4S3 — CID 2035178

IUPACN-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCOc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H14N6O4S3/c1-26-15-13(20-28-21-15)22-29(24,25)12-6-4-11(5-7-12)18-16(27)19-14(23)10-3-2-8-17-9-10/h2-9H,1H3,(H,20,22)(H2,18,19,23,27)
InChIKeyCVXZZNKCWANTLD-UHFFFAOYSA-N
MW450.53 g/mol
LogP1.87
Rot. Bonds6

About N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide

N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 2035178) has the molecular formula C16H14N6O4S3 and a molecular weight of 450.53 g/mol. Its IUPAC name is N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID2035178
Molecular FormulaC16H14N6O4S3
Molecular Weight450.53 g/mol
Exact Mass450.02
IUPAC NameN-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCOc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H14N6O4S3/c1-26-15-13(20-28-21-15)22-29(24,25)12-6-4-11(5-7-12)18-16(27)19-14(23)10-3-2-8-17-9-10/h2-9H,1H3,(H,20,22)(H2,18,19,23,27)
InChIKeyCVXZZNKCWANTLD-UHFFFAOYSA-N
XLogP1.87
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide (CID 2035178) is N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide is COc1nsnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1.
What is the InChIKey of N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is CVXZZNKCWANTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S3/c1-26-15-13(20-28-21-15)22-29(24,25)12-6-4-11(5-7-12)18-16(27)19-14(23)10-3-2-8-17-9-10/h2-9H,1H3,(H,20,22)(H2,18,19,23,27).
What are the key properties of N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 450.53 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methoxy-1,2,5-thiadiazol-3-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 2035178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).