4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C18H18N2O2S2 — CID 1046983

IUPAC4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C18H18N2O2S2/c1-18(2)8-12-13(10-22-18)24-15-14(12)16(21)20(17(23)19-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyYXVJROUYSNWFDB-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.02
Rot. Bonds2

About 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 1046983) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID1046983
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIInChI=1S/C18H18N2O2S2/c1-18(2)8-12-13(10-22-18)24-15-14(12)16(21)20(17(23)19-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23)
InChIKeyYXVJROUYSNWFDB-UHFFFAOYSA-N
XLogP4.02
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 1046983) is 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1.
What is the InChIKey of 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is YXVJROUYSNWFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-18(2)8-12-13(10-22-18)24-15-14(12)16(21)20(17(23)19-15)9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,23).
What are the key properties of 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 358.49 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-12,12-dimethyl-5-sulfanylidene-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 1046983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).