2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

C12H15N3O2S — CID 93034135

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15N3O2S/c1-8-5-9(2)14-12(11(8)6-13)15-10-3-4-18(16,17)7-10/h5,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyFUKLWCQSXDVPAH-JTQLQIEISA-N
MW265.34 g/mol
LogP1.17
Rot. Bonds2

About 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 93034135) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID93034135
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15N3O2S/c1-8-5-9(2)14-12(11(8)6-13)15-10-3-4-18(16,17)7-10/h5,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1
InChIKeyFUKLWCQSXDVPAH-JTQLQIEISA-N
XLogP1.17
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (CID 93034135) is 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FUKLWCQSXDVPAH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-5-9(2)14-12(11(8)6-13)15-10-3-4-18(16,17)7-10/h5,10H,3-4,7H2,1-2H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 93034135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).