2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile

C12H13N5OS — CID 6952139

IUPAC2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(=S)n(C[C@H]2CCCO2)c1N
InChIInChI=1S/C12H13N5OS/c13-4-8-10(15)9(5-14)12(19)17(11(8)16)6-7-2-1-3-18-7/h7H,1-3,6,15-16H2/t7-/m1/s1
InChIKeyOZKDSBYVJWAJOR-SSDOTTSWSA-N
MW275.34 g/mol
LogP1.30
Rot. Bonds2

About 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile

2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile (PubChem CID 6952139) has the molecular formula C12H13N5OS and a molecular weight of 275.34 g/mol. Its IUPAC name is 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile
PubChem CID6952139
Molecular FormulaC12H13N5OS
Molecular Weight275.34 g/mol
Exact Mass275.08
IUPAC Name2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(=S)n(C[C@H]2CCCO2)c1N
InChIInChI=1S/C12H13N5OS/c13-4-8-10(15)9(5-14)12(19)17(11(8)16)6-7-2-1-3-18-7/h7H,1-3,6,15-16H2/t7-/m1/s1
InChIKeyOZKDSBYVJWAJOR-SSDOTTSWSA-N
XLogP1.30
TPSA113.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-bromo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 100775429
4-amino-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2-carbonitrile
CID 125062428
3-amino-4,6-dimethyl-1-(oxolan-2-ylmethyl)pyridin-2-one
CID 82466705
4,5-dimethyl-3-[[(2R)-oxolan-2-yl]methyl]-1H-imidazole-2-thione
CID 2517686
1-(oxan-2-ylmethyl)-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718299
4-amino-5-(4-methylphenyl)sulfanyl-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
CID 133168508
1-(oxolan-2-ylmethyl)-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003235
1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
CID 71900037
[2-[[3-cyano-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydroindol-2-yl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 71895687
4-amino-5-(1-methoxypropan-2-yloxy)-1-(oxolan-2-ylmethyl)pyrrole-2-carbonitrile
CID 133168460
2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]acetonitrile
CID 116791254
5-methyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-3-amine
CID 165471860

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The IUPAC name of 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile (CID 6952139) is 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The canonical SMILES for 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile is N#Cc1c(N)c(C#N)c(=S)n(C[C@H]2CCCO2)c1N.
What is the InChIKey of 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile?
The InChIKey is OZKDSBYVJWAJOR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N5OS/c13-4-8-10(15)9(5-14)12(19)17(11(8)16)6-7-2-1-3-18-7/h7H,1-3,6,15-16H2/t7-/m1/s1.
What are the key properties of 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile?
2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile has a molecular weight of 275.34 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-1-[[(2R)-oxolan-2-yl]methyl]-6-sulfanylidenepyridine-3,5-dicarbonitrile is sourced from PubChem (CID 6952139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).