11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C18H20N3OS2+ — CID 1386217

IUPAC11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N+](C)(C)C3
InChIInChI=1S/C18H20N3OS2/c1-21(2)10-9-13-14(11-21)24-16-15(13)17(22)20(18(19-16)23-3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/q+1
InChIKeyZWJVXSMNDWIKCQ-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.30
Rot. Bonds2

About 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 1386217) has the molecular formula C18H20N3OS2+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID1386217
Molecular FormulaC18H20N3OS2+
Molecular Weight358.51 g/mol
Exact Mass358.10
IUPAC Name11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N+](C)(C)C3
InChIInChI=1S/C18H20N3OS2/c1-21(2)10-9-13-14(11-21)24-16-15(13)17(22)20(18(19-16)23-3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/q+1
InChIKeyZWJVXSMNDWIKCQ-UHFFFAOYSA-N
XLogP3.30
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

3-(4-methylphenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 767974
11-(4-chlorophenyl)-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 41032596
3-(2-fluorophenyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7167597
10-(2-methylprop-2-enylsulfanyl)-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1212081
4-(4-methoxyphenyl)-11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1392928
2-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 7367509
2-[2-(dimethylamino)ethylsulfanyl]-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 134066070
2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanenitrile
CID 78280699
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanenitrile
CID 7459598
2-(2-methoxyethylsulfanyl)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27918983
2-benzylsulfanyl-7-tert-butyl-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3132876
3-[[(7S)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanenitrile
CID 7170552

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 1386217) is 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[N+](C)(C)C3.
What is the InChIKey of 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZWJVXSMNDWIKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3OS2/c1-21(2)10-9-13-14(11-21)24-16-15(13)17(22)20(18(19-16)23-3)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/q+1.
What are the key properties of 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 358.51 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-5-methylsulfanyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 1386217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).