(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide

C12H14N5OS+ — CID 8637943

IUPAC(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)Sc1[nH+]c(N)c(C#N)cc1C#N
InChIInChI=1S/C12H13N5OS/c1-3-16-11(18)7(2)19-12-9(6-14)4-8(5-13)10(15)17-12/h4,7H,3H2,1-2H3,(H2,15,17)(H,16,18)/p+1/t7-/m1/s1
InChIKeyVTVGBVVQCCVUCH-SSDOTTSWSA-O
MW276.35 g/mol
LogP0.44
Rot. Bonds4

About (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide

(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide (PubChem CID 8637943) has the molecular formula C12H14N5OS+ and a molecular weight of 276.35 g/mol. Its IUPAC name is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
PubChem CID8637943
Molecular FormulaC12H14N5OS+
Molecular Weight276.35 g/mol
Exact Mass276.09
IUPAC Name(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide
SMILESCCNC(=O)[C@@H](C)Sc1[nH+]c(N)c(C#N)cc1C#N
InChIInChI=1S/C12H13N5OS/c1-3-16-11(18)7(2)19-12-9(6-14)4-8(5-13)10(15)17-12/h4,7H,3H2,1-2H3,(H2,15,17)(H,16,18)/p+1/t7-/m1/s1
InChIKeyVTVGBVVQCCVUCH-SSDOTTSWSA-O
XLogP0.44
TPSA116.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide?
The IUPAC name of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide (CID 8637943) is (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide.
What is the SMILES notation for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide?
The canonical SMILES for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide is CCNC(=O)[C@@H](C)Sc1[nH+]c(N)c(C#N)cc1C#N.
What is the InChIKey of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide?
The InChIKey is VTVGBVVQCCVUCH-SSDOTTSWSA-O. The full InChI is InChI=1S/C12H13N5OS/c1-3-16-11(18)7(2)19-12-9(6-14)4-8(5-13)10(15)17-12/h4,7H,3H2,1-2H3,(H2,15,17)(H,16,18)/p+1/t7-/m1/s1.
What are the key properties of (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide?
(2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide has a molecular weight of 276.35 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-ethylpropanamide is sourced from PubChem (CID 8637943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).