4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one

C18H19N3OS2 — CID 23768470

IUPAC4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one
SMILESCC(C)N1CCc2c(sc3c([nH]c(=S)n3-c3ccccc3)c2=O)C1
InChIInChI=1S/C18H19N3OS2/c1-11(2)20-9-8-13-14(10-20)24-17-15(16(13)22)19-18(23)21(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,23)
InChIKeyYZKJUNSOOUWNDI-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.88
Rot. Bonds2

About 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one

4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one (PubChem CID 23768470) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one.

Molecular Properties

Compound Name4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one
PubChem CID23768470
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one
SMILESCC(C)N1CCc2c(sc3c([nH]c(=S)n3-c3ccccc3)c2=O)C1
InChIInChI=1S/C18H19N3OS2/c1-11(2)20-9-8-13-14(10-20)24-17-15(16(13)22)19-18(23)21(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,23)
InChIKeyYZKJUNSOOUWNDI-UHFFFAOYSA-N
XLogP3.88
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.88
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-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one?
The IUPAC name of 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one (CID 23768470) is 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one.
What is the SMILES notation for 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one?
The canonical SMILES for 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one is CC(C)N1CCc2c(sc3c([nH]c(=S)n3-c3ccccc3)c2=O)C1.
What is the InChIKey of 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one?
The InChIKey is YZKJUNSOOUWNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-11(2)20-9-8-13-14(10-20)24-17-15(16(13)22)19-18(23)21(17)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,23).
What are the key properties of 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one?
4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one has a molecular weight of 357.50 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-12-propan-2-yl-5-sulfanylidene-2-thia-4,6,12-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7)-dien-8-one is sourced from PubChem (CID 23768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).