N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide

C19H18N6O3S2 — CID 3095037

IUPACN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C19H18N6O3S2/c1-12-10-13(2)22-18(21-12)25-30(27,28)16-7-5-15(6-8-16)23-19(29)24-17(26)14-4-3-9-20-11-14/h3-11H,1-2H3,(H,21,22,25)(H2,23,24,26,29)
InChIKeyPLHNVGUEWZFCEH-UHFFFAOYSA-N
MW442.53 g/mol
LogP2.42
Rot. Bonds5

About N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide

N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 3095037) has the molecular formula C19H18N6O3S2 and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID3095037
Molecular FormulaC19H18N6O3S2
Molecular Weight442.53 g/mol
Exact Mass442.09
IUPAC NameN-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1
InChIInChI=1S/C19H18N6O3S2/c1-12-10-13(2)22-18(21-12)25-30(27,28)16-7-5-15(6-8-16)23-19(29)24-17(26)14-4-3-9-20-11-14/h3-11H,1-2H3,(H,21,22,25)(H2,23,24,26,29)
InChIKeyPLHNVGUEWZFCEH-UHFFFAOYSA-N
XLogP2.42
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide (CID 3095037) is N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1.
What is the InChIKey of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is PLHNVGUEWZFCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3S2/c1-12-10-13(2)22-18(21-12)25-30(27,28)16-7-5-15(6-8-16)23-19(29)24-17(26)14-4-3-9-20-11-14/h3-11H,1-2H3,(H,21,22,25)(H2,23,24,26,29).
What are the key properties of N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 442.53 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 3095037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).