11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

C17H18N3OS2+ — CID 7389792

IUPAC11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[NH+](C)C3
InChIInChI=1S/C17H17N3OS2/c1-10-5-3-4-6-12(10)20-16(21)14-11-7-8-19(2)9-13(11)23-15(14)18-17(20)22/h3-6H,7-9H2,1-2H3,(H,18,22)/p+1
InChIKeyDHLMPBBVVGUODK-UHFFFAOYSA-O
MW344.49 g/mol
LogP1.99
Rot. Bonds1

About 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one

11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (PubChem CID 7389792) has the molecular formula C17H18N3OS2+ and a molecular weight of 344.49 g/mol. Its IUPAC name is 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.

Molecular Properties

Compound Name11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
PubChem CID7389792
Molecular FormulaC17H18N3OS2+
Molecular Weight344.49 g/mol
Exact Mass344.09
IUPAC Name11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
SMILESCc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[NH+](C)C3
InChIInChI=1S/C17H17N3OS2/c1-10-5-3-4-6-12(10)20-16(21)14-11-7-8-19(2)9-13(11)23-15(14)18-17(20)22/h3-6H,7-9H2,1-2H3,(H,18,22)/p+1
InChIKeyDHLMPBBVVGUODK-UHFFFAOYSA-O
XLogP1.99
TPSA42.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7S)-7-tert-butyl-3-(2-methylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1393307
5,6-dimethyl-3-(2-methylphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2412409
5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4294747
3-(2,4-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2380447
3-(2,5-dimethylphenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2346388
11-phenyl-10-sulfanylidene-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-12-one
CID 743434
SODIUM 4-OXO-3-PH-3,4,5,6,78-HEXAHYDRO(1)BENZOTHIENO(2,3-D)PYRIMIDINE-2-THIOLATE
CID 126958698
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2368906
3-(4-chlorophenyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 902214
3-[4-[4-(4-oxo-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-3-yl)phenyl]sulfonylphenyl]-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25145961
(7R)-3-(2-methoxyphenyl)-7-(2-methylbutan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2433208
3-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 736192

Frequently Asked Questions

What is the IUPAC name of 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The IUPAC name of 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one (CID 7389792) is 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one.
What is the SMILES notation for 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The canonical SMILES for 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is Cc1ccccc1-n1c(=S)[nH]c2sc3c(c2c1=O)CC[NH+](C)C3.
What is the InChIKey of 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
The InChIKey is DHLMPBBVVGUODK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3OS2/c1-10-5-3-4-6-12(10)20-16(21)14-11-7-8-19(2)9-13(11)23-15(14)18-17(20)22/h3-6H,7-9H2,1-2H3,(H,18,22)/p+1.
What are the key properties of 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one?
11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one has a molecular weight of 344.49 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one is sourced from PubChem (CID 7389792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).