1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine

C13H25NO2S — CID 79353196

IUPAC1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
SMILESCC1(C)C(CNC2CCCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2)11(13(12,3)4)8-14-10-6-5-7-17(15,16)9-10/h10-11,14H,5-9H2,1-4H3
InChIKeyBEBAOXHGIIASOD-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.84
Rot. Bonds3

About 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine

1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine (PubChem CID 79353196) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
PubChem CID79353196
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
SMILESCC1(C)C(CNC2CCCS(=O)(=O)C2)C1(C)C
InChIInChI=1S/C13H25NO2S/c1-12(2)11(13(12,3)4)8-14-10-6-5-7-17(15,16)9-10/h10-11,14H,5-9H2,1-4H3
InChIKeyBEBAOXHGIIASOD-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cycloheptanamine
CID 66475934
N-[(3-methylcyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 107411501
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
1,1-dioxo-N-(thian-4-ylmethyl)thian-3-amine
CID 115901039
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxothian-3-amine
CID 107269974
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-(2-cyclopropylpropyl)-1,1-dioxothian-3-amine
CID 115900871

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine?
The IUPAC name of 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine (CID 79353196) is 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine.
What is the SMILES notation for 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine?
The canonical SMILES for 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine is CC1(C)C(CNC2CCCS(=O)(=O)C2)C1(C)C.
What is the InChIKey of 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine?
The InChIKey is BEBAOXHGIIASOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-12(2)11(13(12,3)4)8-14-10-6-5-7-17(15,16)9-10/h10-11,14H,5-9H2,1-4H3.
What are the key properties of 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine?
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine has a molecular weight of 259.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine is sourced from PubChem (CID 79353196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).