2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile

C10H19N3O2S — CID 64725681

IUPAC2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(7-10(2,12)8-11)13-3-5-16(14,15)6-4-13/h9H,3-7,12H2,1-2H3
InChIKeyXIRDBHHRXZQDBW-UHFFFAOYSA-N
MW245.35 g/mol
LogP-0.26
Rot. Bonds3

About 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile

2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile (PubChem CID 64725681) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile
PubChem CID64725681
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCS(=O)(=O)CC1
InChIInChI=1S/C10H19N3O2S/c1-9(7-10(2,12)8-11)13-3-5-16(14,15)6-4-13/h9H,3-7,12H2,1-2H3
InChIKeyXIRDBHHRXZQDBW-UHFFFAOYSA-N
XLogP-0.26
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-2-methyl-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pentanenitrile
CID 102886069
2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile
CID 64728336
2-amino-4-(4-ethoxypiperidin-1-yl)-2-methylpentanenitrile
CID 64727482
2-amino-2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)pentanenitrile
CID 64727681
2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-amine
CID 43581307
2-amino-4-(1,3-dihydroisoindol-2-yl)-2-methylpentanenitrile
CID 64726912
3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 60914870
2-amino-2-methyl-4-(3-piperidin-1-ylpyrrolidin-1-yl)pentanenitrile
CID 64725328
methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-2-(methylamino)pentanoate
CID 64711936
3-(1,1-dioxo-1,4-thiazinan-4-yl)butan-1-ol
CID 104550741
2-amino-3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
CID 62773087
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3,3-dimethylbutan-1-amine
CID 61324957

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile (CID 64725681) is 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)N1CCS(=O)(=O)CC1.
What is the InChIKey of 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile?
The InChIKey is XIRDBHHRXZQDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-9(7-10(2,12)8-11)13-3-5-16(14,15)6-4-13/h9H,3-7,12H2,1-2H3.
What are the key properties of 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile?
2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile has a molecular weight of 245.35 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylpentanenitrile is sourced from PubChem (CID 64725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).