potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide

C6H7BF3KN2S — CID 63702617

IUPACpotassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide
SMILESCc1ccnc(SC[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C6H7BF3N2S.K/c1-5-2-3-11-6(12-5)13-4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1
InChIKeyKZHLWTUIFWUNIT-UHFFFAOYSA-N
MW246.11 g/mol
LogP-0.73
Rot. Bonds3

About potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide

potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide (PubChem CID 63702617) has the molecular formula C6H7BF3KN2S and a molecular weight of 246.11 g/mol. Its IUPAC name is potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide
PubChem CID63702617
Molecular FormulaC6H7BF3KN2S
Molecular Weight246.11 g/mol
Exact Mass246.00
IUPAC Namepotassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide
SMILESCc1ccnc(SC[B-](F)(F)F)n1.[K+]
InChIInChI=1S/C6H7BF3N2S.K/c1-5-2-3-11-6(12-5)13-4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1
InChIKeyKZHLWTUIFWUNIT-UHFFFAOYSA-N
XLogP-0.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-methylpyrimidine
CID 7939
4-Methylpyrimidine
CID 18922
4-Methyl-2-(methylsulfanyl)pyrimidine
CID 821261
2-Chloro-4-methylpyrimidine
CID 11629607
2-Fluoro-4-methylpyrimidine
CID 17804394
2-(Methylthio)-4-(trifluoromethyl)pyrimidine
CID 2780414
Pyrimidine, 4-methyl-2-((3,4,4-trifluoro-3-butenyl)thio)-
CID 78585
2-Bromo-4-methylpyrimidine
CID 10942928
2-Azido-4-methylpyrimidine
CID 46900520
N,N-dimethyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 10750222
N,N,4-trimethylpyrimidin-2-amine
CID 21783318
4-(Trifluoromethyl)pyrimidine
CID 15074799

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide?
The IUPAC name of potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide (CID 63702617) is potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide?
The canonical SMILES for potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide is Cc1ccnc(SC[B-](F)(F)F)n1.[K+].
What is the InChIKey of potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide?
The InChIKey is KZHLWTUIFWUNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BF3N2S.K/c1-5-2-3-11-6(12-5)13-4-7(8,9)10;/h2-3H,4H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide?
potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide has a molecular weight of 246.11 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(4-methylpyrimidin-2-yl)sulfanylmethyl]boranuide is sourced from PubChem (CID 63702617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).