2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide

C11H22N2O3S — CID 77013077

IUPAC2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-8-5-4-6-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyXACWJYNRQCIZQR-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.05
Rot. Bonds2

About 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide

2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide (PubChem CID 77013077) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
PubChem CID77013077
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-8-5-4-6-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14)
InChIKeyXACWJYNRQCIZQR-UHFFFAOYSA-N
XLogP0.05
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(1,1-dioxothian-3-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116538085
(2R)-2-amino-N-(1,1-dioxothian-3-yl)pentanamide
CID 103796806
N-(1,1-dioxothian-3-yl)-2-(methylamino)propanamide
CID 63924115
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
(2S)-2-amino-N-cyclopropyl-3,3-dimethylbutanamide;hydrochloride
CID 66951838
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
2-amino-N-(1,1-dioxothian-3-yl)-2-(4-methylphenyl)acetamide
CID 106151502
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
(2R)-2-amino-N-cyclopentyl-3-hydroxy-3-methylbutanamide
CID 67225078
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925
(2R)-N-[(3S)-1,1-dioxothian-3-yl]-3-methyl-2-piperidin-1-ylbutanamide
CID 96547556

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide (CID 77013077) is 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide?
The InChIKey is XACWJYNRQCIZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,3)9(12)10(14)13-8-5-4-6-17(15,16)7-8/h8-9H,4-7,12H2,1-3H3,(H,13,14).
What are the key properties of 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide?
2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide has a molecular weight of 262.37 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,1-dioxothian-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 77013077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).