4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile

C12H23N3O2S — CID 102886083

IUPAC4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H23N3O2S/c1-10(2)14-12(8-13)4-5-15-6-7-18(16,17)9-11(15)3/h10-12,14H,4-7,9H2,1-3H3
InChIKeyUQGURWSNKKZVFG-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.39
Rot. Bonds5

About 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile

4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 102886083) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile
PubChem CID102886083
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCN1CCS(=O)(=O)CC1C
InChIInChI=1S/C12H23N3O2S/c1-10(2)14-12(8-13)4-5-15-6-7-18(16,17)9-11(15)3/h10-12,14H,4-7,9H2,1-3H3
InChIKeyUQGURWSNKKZVFG-UHFFFAOYSA-N
XLogP0.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile with MolForge

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Related Compounds

(3R)-4-[(3S)-3-fluorobutyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 129348667
4-(2-chloroethyl)-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885899
2-methyl-N-[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propyl]propan-1-amine
CID 102886819
3-methyl-4-(3-piperidin-3-ylbutyl)-1,4-thiazinane 1,1-dioxide
CID 102884232
3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-methylphenyl)propan-1-ol
CID 102886658
1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 102886666
4-(azepan-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029454
3-methyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-2-amine
CID 102884252
2-methyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
CID 103878593
N-[2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)ethyl]cyclopentanamine
CID 102884254
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029256
2-cyclopropyl-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)propan-1-ol
CID 102887325

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile (CID 102886083) is 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCN1CCS(=O)(=O)CC1C.
What is the InChIKey of 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is UQGURWSNKKZVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-10(2)14-12(8-13)4-5-15-6-7-18(16,17)9-11(15)3/h10-12,14H,4-7,9H2,1-3H3.
What are the key properties of 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile?
4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 273.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 102886083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).