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

C10H13N3S — CID 138676979

IUPAC6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(CC(C)C)nc(=S)c1C#N
InChIInChI=1S/C10H13N3S/c1-6(2)4-9-12-7(3)8(5-11)10(14)13-9/h6H,4H2,1-3H3,(H,12,13,14)
InChIKeyYVGUENHABXQBLX-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.52
Rot. Bonds2

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

6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 138676979) has the molecular formula C10H13N3S and a molecular weight of 207.30 g/mol. Its IUPAC name is 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID138676979
Molecular FormulaC10H13N3S
Molecular Weight207.30 g/mol
Exact Mass207.08
IUPAC Name6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1[nH]c(CC(C)C)nc(=S)c1C#N
InChIInChI=1S/C10H13N3S/c1-6(2)4-9-12-7(3)8(5-11)10(14)13-9/h6H,4H2,1-3H3,(H,12,13,14)
InChIKeyYVGUENHABXQBLX-UHFFFAOYSA-N
XLogP2.52
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 138676979) is 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1[nH]c(CC(C)C)nc(=S)c1C#N.
What is the InChIKey of 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is YVGUENHABXQBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3S/c1-6(2)4-9-12-7(3)8(5-11)10(14)13-9/h6H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(2-methylpropyl)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 138676979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).