(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

C8H10N2S — CID 134377381

IUPAC(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESC[C@]12C[C@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C8H10N2S/c1-8-2-5(8)6-3-9-7(11)10(6)4-8/h3,5H,2,4H2,1H3,(H,9,11)/t5-,8+/m0/s1
InChIKeyBLZGVFFHIMESGY-YLWLKBPMSA-N
MW166.25 g/mol
LogP2.05
Rot. Bonds

About (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione

(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (PubChem CID 134377381) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.

Molecular Properties

Compound Name(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
PubChem CID134377381
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
SMILESC[C@]12C[C@H]1c1c[nH]c(=S)n1C2
InChIInChI=1S/C8H10N2S/c1-8-2-5(8)6-3-9-7(11)10(6)4-8/h3,5H,2,4H2,1H3,(H,9,11)/t5-,8+/m0/s1
InChIKeyBLZGVFFHIMESGY-YLWLKBPMSA-N
XLogP2.05
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,8-Diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 142310415
(2R,4S)-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione
CID 156255197
4-propan-2-yl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione
CID 79362794
4-ethyl-3-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1H-imidazole-2-thione
CID 81334529
3-[(2,2-dimethylcyclopropyl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 105762351
3-[(2,2-dimethylcyclopropyl)methyl]-4-ethyl-1H-imidazole-2-thione
CID 105762353
4-tert-butyl-3-[(2,2-dimethylcyclopropyl)methyl]-1H-imidazole-2-thione
CID 105762354

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The IUPAC name of (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione (CID 134377381) is (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione.
What is the SMILES notation for (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The canonical SMILES for (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is C[C@]12C[C@H]1c1c[nH]c(=S)n1C2.
What is the InChIKey of (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
The InChIKey is BLZGVFFHIMESGY-YLWLKBPMSA-N. The full InChI is InChI=1S/C8H10N2S/c1-8-2-5(8)6-3-9-7(11)10(6)4-8/h3,5H,2,4H2,1H3,(H,9,11)/t5-,8+/m0/s1.
What are the key properties of (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione?
(2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione has a molecular weight of 166.25 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methyl-6,8-diazatricyclo[4.3.0.02,4]non-1(9)-ene-7-thione is sourced from PubChem (CID 134377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).