potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate

C27H36KN7O4S — CID 46929800

About potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate

potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate (PubChem CID 46929800) has the molecular formula C27H36KN7O4S and a molecular weight of 593.80 g/mol. Its IUPAC name is potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate.

Molecular Properties

• Compound Name: potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate
• PubChem CID: 46929800
• Molecular Formula: C27H36KN7O4S
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.22
• IUPAC Name: potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate
• SMILES: CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.O.O.O.[K+]
• InChI: InChI=1S/C27H30N7OS.K.3H2O/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26;;;;/h7-10,12-15H,5-6,11,16-17H2,1-4H3;;3*1H2/q-1;+1
• InChIKey: IJEKJHQBGZFMMI-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 185.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate?

The IUPAC name of potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate (CID 46929800) is potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate.

What is the SMILES notation for potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate?

The canonical SMILES for potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate is CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.O.O.O.[K+].

What is the InChIKey of potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate?

The InChIKey is IJEKJHQBGZFMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N7OS.K.3H2O/c1-5-6-11-24-28-18(2)23(16-25(36)33(3)4)27(35)34(24)17-19-12-14-20(15-13-19)21-9-7-8-10-22(21)26-29-31-32-30-26;;;;/h7-10,12-15H,5-6,11,16-17H2,1-4H3;;3*1H2/q-1;+1;;;.

What are the key properties of potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate?

potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate has a molecular weight of 593.80 g/mol, XLogP of -1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]-N,N-dimethylethanethioamide;trihydrate is sourced from PubChem (CID 46929800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).