11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

C17H13N5OS2 — CID 10021886

IUPAC11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCc1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C17H13N5OS2/c1-8-11-13-14(15(23)20-17(24)19-13)25-16(11)18-9(2)12(8)22-21-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,19,20,23,24)/b22-21+
InChIKeyIMXNHNYZOCWYOD-QURGRASLSA-N
MW367.46 g/mol
LogP5.23
Rot. Bonds2

About 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (PubChem CID 10021886) has the molecular formula C17H13N5OS2 and a molecular weight of 367.46 g/mol. Its IUPAC name is 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
PubChem CID10021886
Molecular FormulaC17H13N5OS2
Molecular Weight367.46 g/mol
Exact Mass367.06
IUPAC Name11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
SMILESCc1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c(C)c1/N=N/c1ccccc1
InChIInChI=1S/C17H13N5OS2/c1-8-11-13-14(15(23)20-17(24)19-13)25-16(11)18-9(2)12(8)22-21-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,19,20,23,24)/b22-21+
InChIKeyIMXNHNYZOCWYOD-QURGRASLSA-N
XLogP5.23
TPSA86.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.46
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

11,13-dimethyl-12-[(4-methylphenyl)diazenyl]-5-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 170908787
12-acetyl-13-(4-chlorophenyl)-11-methyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 11211789
3-(4-chlorophenyl)-5,7-dimethyl-6-phenyldiazenyl-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 10812147
13-methyl-11-(4-phenylphenyl)-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 11494754
13-methyl-11-thiophen-2-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-4,6-dione
CID 143172141
5-[(4-bromophenyl)diazenyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 137274070
6-hydroxy-5-[(4-methylphenyl)diazenyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 766619
2-(methylamino)-5-sulfanylidene-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 16768329
5-phenyldiazenyl-2,4-bis(trifluoromethyl)-1H-pyrimidin-6-one
CID 144715291
(2,4-dimethyl-1,3-thiazol-5-yl)-phenyldiazene
CID 14222602
5-butyl-4-methyl-2-(5-methyl-3-oxo-4-phenyldiazenyl-1H-pyrazol-2-yl)-1H-pyrimidin-6-one
CID 136864725
2-amino-4-(dimethoxymethyl)-5-phenyldiazenyl-1H-pyrimidin-6-one
CID 135712962

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The IUPAC name of 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one (CID 10021886) is 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one.
What is the SMILES notation for 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The canonical SMILES for 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is Cc1nc2sc3c(=O)[nH]c(=S)[nH]c3c2c(C)c1/N=N/c1ccccc1.
What is the InChIKey of 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
The InChIKey is IMXNHNYZOCWYOD-QURGRASLSA-N. The full InChI is InChI=1S/C17H13N5OS2/c1-8-11-13-14(15(23)20-17(24)19-13)25-16(11)18-9(2)12(8)22-21-10-6-4-3-5-7-10/h3-7H,1-2H3,(H2,19,20,23,24)/b22-21+.
What are the key properties of 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one?
11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one has a molecular weight of 367.46 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-12-phenyldiazenyl-4-sulfanylidene-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one is sourced from PubChem (CID 10021886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).