2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C7H8N4S — CID 57293111

IUPAC2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCNc1[nH]c(C)nc(=S)c1C#N
InChIInChI=1S/C7H8N4S/c1-4-10-6(9-2)5(3-8)7(12)11-4/h1-2H3,(H2,9,10,11,12)
InChIKeyKRQKHSXXDXOSOU-UHFFFAOYSA-N
MW180.24 g/mol
LogP1.36
Rot. Bonds1

About 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 57293111) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID57293111
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCNc1[nH]c(C)nc(=S)c1C#N
InChIInChI=1S/C7H8N4S/c1-4-10-6(9-2)5(3-8)7(12)11-4/h1-2H3,(H2,9,10,11,12)
InChIKeyKRQKHSXXDXOSOU-UHFFFAOYSA-N
XLogP1.36
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 57293111) is 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is CNc1[nH]c(C)nc(=S)c1C#N.
What is the InChIKey of 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is KRQKHSXXDXOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-4-10-6(9-2)5(3-8)7(12)11-4/h1-2H3,(H2,9,10,11,12).
What are the key properties of 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 180.24 g/mol, XLogP of 1.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(methylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 57293111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).