2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol

C7H9N3S2 — CID 177483341

IUPAC2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol
SMILESCc1cc(C)[n+]2c(n1)SC(S)[N-]2
InChIInChI=1S/C7H9N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3,7,11H,1-2H3
InChIKeySFXDMQQPQIGFFO-UHFFFAOYSA-N
MW199.30 g/mol
LogP1.44
Rot. Bonds

About 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol

2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol (PubChem CID 177483341) has the molecular formula C7H9N3S2 and a molecular weight of 199.30 g/mol. Its IUPAC name is 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol.

Molecular Properties

Compound Name2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol
PubChem CID177483341
Molecular FormulaC7H9N3S2
Molecular Weight199.30 g/mol
Exact Mass199.02
IUPAC Name2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol
SMILESCc1cc(C)[n+]2c(n1)SC(S)[N-]2
InChIInChI=1S/C7H9N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3,7,11H,1-2H3
InChIKeySFXDMQQPQIGFFO-UHFFFAOYSA-N
XLogP1.44
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,4,6-tetramethylpyrimidin-1-ium
CID 3774525
4,6-dimethylpyrimidin-1-ium-1,2-diamine
CID 22220794
2,6-dimethyl-4-[2,3,4-tris(2,6-dimethyl-4-pyridinyl)cyclopenta-1,3-dien-1-yl]pyridine
CID 101475098
2,5,7-trimethyl-2H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
CID 20578609
1,4,6-trimethylpyrimidin-1-ium-2-thiolate;yttrium
CID 59922663
5,7-dimethyl-3-(4-methylphenyl)-[1,3]thiazolo[3,2-a]pyrimidin-4-ium
CID 5171195
perchloric acid;2,5,7-trimethyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium
CID 126959837
5,7-dimethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-4-ium-2-thiolate
CID 786277
sulfane;2,4,6-trimethylpyridine
CID 69294176
(2,6-dimethylpyrimidin-4-yl)hydrazine
CID 736395
4-[diazo-(2,6-dimethyl-4-pyridinyl)methyl]-2,6-dimethylpyridine
CID 102215677
5-(2,6-dimethyl-4-pyridinyl)-3,6-dihydroxycyclohex-5-ene-1,2,4-trione
CID 137067676

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol?
The IUPAC name of 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol (CID 177483341) is 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol.
What is the SMILES notation for 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol?
The canonical SMILES for 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol is Cc1cc(C)[n+]2c(n1)SC(S)[N-]2.
What is the InChIKey of 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol?
The InChIKey is SFXDMQQPQIGFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S2/c1-4-3-5(2)10-6(8-4)12-7(11)9-10/h3,7,11H,1-2H3.
What are the key properties of 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol?
2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol has a molecular weight of 199.30 g/mol, XLogP of 1.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-thia-5-aza-1-azonia-9-azanidabicyclo[4.3.0]nona-1,3,5-triene-8-thiol is sourced from PubChem (CID 177483341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).