3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide

C12H22N2O2S — CID 114115167

IUPAC3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide
SMILESCC(NC(=O)C(C)(C)C(N)=S)C1CCOCC1
InChIInChI=1S/C12H22N2O2S/c1-8(9-4-6-16-7-5-9)14-11(15)12(2,3)10(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyGGWBOMWFRMFNNA-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.23
Rot. Bonds4

About 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide

3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide (PubChem CID 114115167) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide
PubChem CID114115167
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide
SMILESCC(NC(=O)C(C)(C)C(N)=S)C1CCOCC1
InChIInChI=1S/C12H22N2O2S/c1-8(9-4-6-16-7-5-9)14-11(15)12(2,3)10(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyGGWBOMWFRMFNNA-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]butanamide
CID 114285687
2-methoxy-2-methyl-N-[1-(oxan-4-yl)ethyl]propanamide
CID 103769337
2,2,3,3-tetrafluoro-N-[1-(oxan-4-yl)ethyl]propanamide
CID 103769518
2-hydroxy-2-methyl-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 103430535
2-amino-N-[1-(oxan-4-yl)ethyl]-2-phenylpropanamide;hydrochloride
CID 120593233
3-amino-N-(3,3-dimethylbutan-2-yl)-2,2-dimethyl-3-sulfanylidenepropanamide
CID 104828391
2-amino-2-cyclopropyl-N-[1-(oxolan-3-yl)ethyl]propanamide
CID 115753126
N-[1-(oxan-4-yl)ethyl]cyclopropanecarboxamide
CID 103769201
2-cyano-2-ethyl-N-[1-(oxan-4-yl)ethyl]butanamide
CID 114115162
(2S)-2-amino-N-[1-(oxan-4-yl)ethyl]butanamide
CID 103797658
3-(tert-butylamino)-N-[1-(oxan-4-yl)ethyl]propanamide
CID 114115155
N-[1-(oxan-4-yl)ethyl]morpholine-4-carboxamide
CID 103768181

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide (CID 114115167) is 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide is CC(NC(=O)C(C)(C)C(N)=S)C1CCOCC1.
What is the InChIKey of 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide?
The InChIKey is GGWBOMWFRMFNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(9-4-6-16-7-5-9)14-11(15)12(2,3)10(13)17/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide?
3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide has a molecular weight of 258.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2-dimethyl-N-[1-(oxan-4-yl)ethyl]-3-sulfanylidenepropanamide is sourced from PubChem (CID 114115167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).