12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile

C17H12N5OS+ — CID 7331405

IUPAC12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c2scc[n+]23)c1
InChIInChI=1S/C17H11N5OS/c1-9-3-2-4-10(7-9)12-11(8-18)14(19)20-15-13(12)16(23)21-17-22(15)5-6-24-17/h2-7H,1H3,(H2,19,20,23)/p+1
InChIKeyDVRXUFZFWVQDOF-UHFFFAOYSA-O
MW334.38 g/mol
LogP2.15
Rot. Bonds1

About 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile

12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile (PubChem CID 7331405) has the molecular formula C17H12N5OS+ and a molecular weight of 334.38 g/mol. Its IUPAC name is 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile.

Molecular Properties

Compound Name12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
PubChem CID7331405
Molecular FormulaC17H12N5OS+
Molecular Weight334.38 g/mol
Exact Mass334.08
IUPAC Name12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile
SMILESCc1cccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c2scc[n+]23)c1
InChIInChI=1S/C17H11N5OS/c1-9-3-2-4-10(7-9)12-11(8-18)14(19)20-15-13(12)16(23)21-17-22(15)5-6-24-17/h2-7H,1H3,(H2,19,20,23)/p+1
InChIKeyDVRXUFZFWVQDOF-UHFFFAOYSA-O
XLogP2.15
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The IUPAC name of 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile (CID 7331405) is 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile.
What is the SMILES notation for 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The canonical SMILES for 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile is Cc1cccc(-c2c(C#N)c(N)nc3c2c(=O)[nH]c2scc[n+]23)c1.
What is the InChIKey of 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
The InChIKey is DVRXUFZFWVQDOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H11N5OS/c1-9-3-2-4-10(7-9)12-11(8-18)14(19)20-15-13(12)16(23)21-17-22(15)5-6-24-17/h2-7H,1H3,(H2,19,20,23)/p+1.
What are the key properties of 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile?
12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile has a molecular weight of 334.38 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-10-(3-methylphenyl)-8-oxo-5-thia-7,13-diaza-2-azoniatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,10,12-pentaene-11-carbonitrile is sourced from PubChem (CID 7331405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).