3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile

C13H13N5S — CID 135266910

IUPAC3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(N)nc(N)c2N)c1
InChIInChI=1S/C13H13N5S/c14-6-8-2-1-3-9(4-8)7-19-10-5-11(15)18-13(17)12(10)16/h1-5H,7,16H2,(H4,15,17,18)
InChIKeyPHYFNJYISGPSJI-UHFFFAOYSA-N
MW271.35 g/mol
LogP1.99
Rot. Bonds3

About 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile

3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile (PubChem CID 135266910) has the molecular formula C13H13N5S and a molecular weight of 271.35 g/mol. Its IUPAC name is 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
PubChem CID135266910
Molecular FormulaC13H13N5S
Molecular Weight271.35 g/mol
Exact Mass271.09
IUPAC Name3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2cc(N)nc(N)c2N)c1
InChIInChI=1S/C13H13N5S/c14-6-8-2-1-3-9(4-8)7-19-10-5-11(15)18-13(17)12(10)16/h1-5H,7,16H2,(H4,15,17,18)
InChIKeyPHYFNJYISGPSJI-UHFFFAOYSA-N
XLogP1.99
TPSA114.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
3-[(3-amino-2-methylphenyl)sulfanylmethyl]benzonitrile
CID 79144003
3-[(6-amino-3-pyridinyl)sulfanylmethyl]benzonitrile
CID 43302110
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637
3-[(2,5-dimethylphenyl)sulfanylmethyl]benzonitrile
CID 28548098
3-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]benzonitrile
CID 61360205
3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzonitrile
CID 42117282
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(pyridin-2-ylsulfanylmethyl)benzonitrile
CID 2819343
3-(quinolin-2-ylsulfanylmethyl)benzonitrile
CID 7754771
3-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 60552938

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile (CID 135266910) is 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2cc(N)nc(N)c2N)c1.
What is the InChIKey of 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile?
The InChIKey is PHYFNJYISGPSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5S/c14-6-8-2-1-3-9(4-8)7-19-10-5-11(15)18-13(17)12(10)16/h1-5H,7,16H2,(H4,15,17,18).
What are the key properties of 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile?
3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile has a molecular weight of 271.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3,6-triamino-4-pyridinyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 135266910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).