3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione

C14H18N2O2S — CID 64961812

IUPAC3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
SMILESCSc1cccc(N2CCC(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C14H18N2O2S/c1-14(2)13(18)16(8-7-12(17)15-14)10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H,15,17)
InChIKeyAULXFMMYAMTCTM-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.04
Rot. Bonds2

About 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione

3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione (PubChem CID 64961812) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
PubChem CID64961812
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione
SMILESCSc1cccc(N2CCC(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C14H18N2O2S/c1-14(2)13(18)16(8-7-12(17)15-14)10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H,15,17)
InChIKeyAULXFMMYAMTCTM-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione (CID 64961812) is 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione is CSc1cccc(N2CCC(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is AULXFMMYAMTCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2)13(18)16(8-7-12(17)15-14)10-5-4-6-11(9-10)19-3/h4-6,9H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione?
3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 278.38 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylsulfanylphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).