5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione

C18H26N2O2S — CID 11843071

IUPAC5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione
SMILESCC1(C)CCC(=O)NC(C)(C)C(Sc2ccccc2)CC(=O)N1
InChIInChI=1S/C18H26N2O2S/c1-17(2)11-10-15(21)20-18(3,4)14(12-16(22)19-17)23-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyTXANKHLRQFPJCK-UHFFFAOYSA-N
MW334.48 g/mol
LogP3.12
Rot. Bonds2

About 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione

5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione (PubChem CID 11843071) has the molecular formula C18H26N2O2S and a molecular weight of 334.48 g/mol. Its IUPAC name is 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione.

Molecular Properties

Compound Name5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione
PubChem CID11843071
Molecular FormulaC18H26N2O2S
Molecular Weight334.48 g/mol
Exact Mass334.17
IUPAC Name5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione
SMILESCC1(C)CCC(=O)NC(C)(C)C(Sc2ccccc2)CC(=O)N1
InChIInChI=1S/C18H26N2O2S/c1-17(2)11-10-15(21)20-18(3,4)14(12-16(22)19-17)23-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,21)
InChIKeyTXANKHLRQFPJCK-UHFFFAOYSA-N
XLogP3.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

n-(Tert-butyl)-3-(phenylthio)propanamide
CID 875421
N-tert-butyl-2-(phenylsulfanyl)propanamide
CID 2889192
3-(2-fluorophenyl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 52559675
2-[[2-(3,4-Difluorophenyl)sulfanylacetyl]amino]-2,4-dimethylpentanamide
CID 60291553
3-(4-fluorophenyl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)propanamide
CID 133718624
2-(4-fluorophenyl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 133931515
2-(2-fluorophenyl)sulfanyl-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 133931638
N-[(4Z)-4-ethenyl-2-methylhepta-4,6-dien-2-yl]-1-phenylsulfanylcyclopropane-1-carboxamide
CID 143174148
(2S)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875313
(2R)-N-tert-butyl-2-phenylsulfanylpropanamide
CID 875314
(2S)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821049
(2R)-N-(1-cyanocyclohexyl)-2-phenylsulfanylpropanamide
CID 7821052

Frequently Asked Questions

What is the IUPAC name of 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione?
The IUPAC name of 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione (CID 11843071) is 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione.
What is the SMILES notation for 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione?
The canonical SMILES for 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione is CC1(C)CCC(=O)NC(C)(C)C(Sc2ccccc2)CC(=O)N1.
What is the InChIKey of 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione?
The InChIKey is TXANKHLRQFPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-17(2)11-10-15(21)20-18(3,4)14(12-16(22)19-17)23-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione?
5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione has a molecular weight of 334.48 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,10,10-tetramethyl-4-phenylsulfanyl-1,6-diazecane-2,7-dione is sourced from PubChem (CID 11843071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).