2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile

C14H15N6O2S+ — CID 6598049

IUPAC2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile
SMILESCN(c1[nH+]c(N)c(C#N)c(CC#N)c1C#N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N6O2S/c1-20(9-3-5-23(21,22)8-9)14-12(7-17)10(2-4-15)11(6-16)13(18)19-14/h9H,2-3,5,8H2,1H3,(H2,18,19)/p+1/t9-/m0/s1
InChIKeyBOMIQZULJKEHTA-VIFPVBQESA-O
MW331.38 g/mol
LogP-0.48
Rot. Bonds3

About 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile

2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile (PubChem CID 6598049) has the molecular formula C14H15N6O2S+ and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile
PubChem CID6598049
Molecular FormulaC14H15N6O2S+
Molecular Weight331.38 g/mol
Exact Mass331.10
IUPAC Name2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile
SMILESCN(c1[nH+]c(N)c(C#N)c(CC#N)c1C#N)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14N6O2S/c1-20(9-3-5-23(21,22)8-9)14-12(7-17)10(2-4-15)11(6-16)13(18)19-14/h9H,2-3,5,8H2,1H3,(H2,18,19)/p+1/t9-/m0/s1
InChIKeyBOMIQZULJKEHTA-VIFPVBQESA-O
XLogP-0.48
TPSA148.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile (CID 6598049) is 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile is CN(c1[nH+]c(N)c(C#N)c(CC#N)c1C#N)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile?
The InChIKey is BOMIQZULJKEHTA-VIFPVBQESA-O. The full InChI is InChI=1S/C14H14N6O2S/c1-20(9-3-5-23(21,22)8-9)14-12(7-17)10(2-4-15)11(6-16)13(18)19-14/h9H,2-3,5,8H2,1H3,(H2,18,19)/p+1/t9-/m0/s1.
What are the key properties of 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile?
2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile has a molecular weight of 331.38 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyanomethyl)-6-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]pyridin-1-ium-3,5-dicarbonitrile is sourced from PubChem (CID 6598049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).