12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

C12H12N6S — CID 21226849

IUPAC12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCCSc1nnc2n1nc1n(C)c3ccccc3n12
InChIInChI=1S/C12H12N6S/c1-3-19-12-14-13-10-17-9-7-5-4-6-8(9)16(2)11(17)15-18(10)12/h4-7H,3H2,1-2H3
InChIKeyGAUCOTFVECKQPT-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.98
Rot. Bonds2

About 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene

12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (PubChem CID 21226849) has the molecular formula C12H12N6S and a molecular weight of 272.34 g/mol. Its IUPAC name is 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.

Molecular Properties

Compound Name12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
PubChem CID21226849
Molecular FormulaC12H12N6S
Molecular Weight272.34 g/mol
Exact Mass272.08
IUPAC Name12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
SMILESCCSc1nnc2n1nc1n(C)c3ccccc3n12
InChIInChI=1S/C12H12N6S/c1-3-19-12-14-13-10-17-9-7-5-4-6-8(9)16(2)11(17)15-18(10)12/h4-7H,3H2,1-2H3
InChIKeyGAUCOTFVECKQPT-UHFFFAOYSA-N
XLogP1.98
TPSA52.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene with MolForge

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Related Compounds

8-benzyl-12-ethylsulfanyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
CID 21226854
2-[(8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propanoic acid
CID 2772829
N-cyclopentyl-2-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]acetamide
CID 2772861
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
1-(4-ethoxyphenoxy)-3-[(8-ethyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaen-12-yl)sulfanyl]propan-2-ol
CID 21226885
8-methyl-12-(2-phenoxyethylsulfonyl)-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene
CID 21226865
1-(2,6-dimethylpiperidin-1-yl)-2-(1-ethylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)ethanone
CID 4582644
3-ethylsulfanyl-4-methyl-1,2,4-triazole
CID 5151328
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107
2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
4-(2,3-dimethylphenyl)-1-ethylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 13057740
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226813

Frequently Asked Questions

What is the IUPAC name of 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The IUPAC name of 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene (CID 21226849) is 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene.
What is the SMILES notation for 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The canonical SMILES for 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is CCSc1nnc2n1nc1n(C)c3ccccc3n12.
What is the InChIKey of 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
The InChIKey is GAUCOTFVECKQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6S/c1-3-19-12-14-13-10-17-9-7-5-4-6-8(9)16(2)11(17)15-18(10)12/h4-7H,3H2,1-2H3.
What are the key properties of 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene?
12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene has a molecular weight of 272.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethylsulfanyl-8-methyl-1,8,10,11,13,14-hexazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,9,12,14-hexaene is sourced from PubChem (CID 21226849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).