9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C14H19N3S — CID 59946257

IUPAC9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC1NC(C)(C)c2cccc3[nH]c(=S)n(c23)C1C
InChIInChI=1S/C14H19N3S/c1-8-9(2)17-12-10(14(3,4)16-8)6-5-7-11(12)15-13(17)18/h5-9,16H,1-4H3,(H,15,18)
InChIKeyKCEJIYXXRQVLKK-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.49
Rot. Bonds

About 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 59946257) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID59946257
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESCC1NC(C)(C)c2cccc3[nH]c(=S)n(c23)C1C
InChIInChI=1S/C14H19N3S/c1-8-9(2)17-12-10(14(3,4)16-8)6-5-7-11(12)15-13(17)18/h5-9,16H,1-4H3,(H,15,18)
InChIKeyKCEJIYXXRQVLKK-UHFFFAOYSA-N
XLogP3.49
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113333949
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CID 63546935
4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
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4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660121
(11R,12S)-11,12-dimethyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3001359
4-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79871584
4-chloro-3-(2-methyloxolan-3-yl)-1H-benzimidazole-2-thione
CID 82728537
4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
CID 115551794
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713542
3-(1-cyclopropylpyrrolidin-3-yl)-4-methyl-1H-benzimidazole-2-thione
CID 115551826
3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-2-sulfanylidene-1H-quinazolin-4-one
CID 95045417

Frequently Asked Questions

What is the IUPAC name of 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 59946257) is 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.
What is the SMILES notation for 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is CC1NC(C)(C)c2cccc3[nH]c(=S)n(c23)C1C.
What is the InChIKey of 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is KCEJIYXXRQVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-8-9(2)17-12-10(14(3,4)16-8)6-5-7-11(12)15-13(17)18/h5-9,16H,1-4H3,(H,15,18).
What are the key properties of 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 261.39 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,11,12-tetramethyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 59946257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).