8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene

C5H5N3S2 — CID 173233981

IUPAC8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESCS1=Nc2cncnc2S1
InChIInChI=1S/C5H5N3S2/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3
InChIKeyGLTAUHWJTJHGAM-UHFFFAOYSA-N
MW171.25 g/mol
LogP1.56
Rot. Bonds

About 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene

8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 173233981) has the molecular formula C5H5N3S2 and a molecular weight of 171.25 g/mol. Its IUPAC name is 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID173233981
Molecular FormulaC5H5N3S2
Molecular Weight171.25 g/mol
Exact Mass170.99
IUPAC Name8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESCS1=Nc2cncnc2S1
InChIInChI=1S/C5H5N3S2/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3
InChIKeyGLTAUHWJTJHGAM-UHFFFAOYSA-N
XLogP1.56
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.25
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 57105767
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thieno[2,3-d]pyrimidin-5-one
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4,5-dimethylpyrimidine;hydrochloride
CID 126810746
2-chloro-1H-thiadiazolo[5,4-d]pyrimidine
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1,2-dihydro-[1,3]thiazolo[5,4-d]pyrimidin-2-ol
CID 175215147
N-methyl-[1,2]thiazolo[3,4-d]pyrimidin-3-amine
CID 129151493
3,5,11,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-8-one
CID 142739996
pyrimido[4,5-g]quinazoline-5,10-dione
CID 151510286
6,7,7-trimethylpyrrolo[3,4-d]pyrimidin-5-one
CID 21300280
6,7,7-trimethyl-8H-pteridine
CID 45099654
7,7-dimethylpyrimido[5,4-e][1,4]diazepine
CID 142157693

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 173233981) is 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene is CS1=Nc2cncnc2S1.
What is the InChIKey of 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is GLTAUHWJTJHGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3S2/c1-10-8-4-2-6-3-7-5(4)9-10/h2-3H,1H3.
What are the key properties of 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene?
8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 171.25 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8λ4,9-dithia-2,4,7-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 173233981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).