2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

C12H11N5S — CID 14022912

IUPAC2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(NCc2cccnc2)[nH]1
InChIInChI=1S/C12H11N5S/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyKGHJOIBDMQGDKE-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.33
Rot. Bonds3

About 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile

2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (PubChem CID 14022912) has the molecular formula C12H11N5S and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
PubChem CID14022912
Molecular FormulaC12H11N5S
Molecular Weight257.32 g/mol
Exact Mass257.07
IUPAC Name2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(=S)c(C#N)c(NCc2cccnc2)[nH]1
InChIInChI=1S/C12H11N5S/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyKGHJOIBDMQGDKE-UHFFFAOYSA-N
XLogP2.33
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile (CID 14022912) is 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is Cc1nc(=S)c(C#N)c(NCc2cccnc2)[nH]1.
What is the InChIKey of 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
The InChIKey is KGHJOIBDMQGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5S/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile?
2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyridin-3-ylmethylamino)-4-sulfanylidene-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 14022912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).