2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione

C7H10N4S2 — CID 130014414

IUPAC2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione
SMILESS=C1NC23CCCC2(N1)NC(=S)N3
InChIInChI=1S/C7H10N4S2/c12-4-8-6-2-1-3-7(6,10-4)11-5(13)9-6/h1-3H2,(H2,8,10,12)(H2,9,11,13)
InChIKeyLPNDFEDWOATKJE-UHFFFAOYSA-N
MW214.32 g/mol
LogP-0.48
Rot. Bonds

About 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione

2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione (PubChem CID 130014414) has the molecular formula C7H10N4S2 and a molecular weight of 214.32 g/mol. Its IUPAC name is 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione.

Molecular Properties

Compound Name2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione
PubChem CID130014414
Molecular FormulaC7H10N4S2
Molecular Weight214.32 g/mol
Exact Mass214.03
IUPAC Name2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione
SMILESS=C1NC23CCCC2(N1)NC(=S)N3
InChIInChI=1S/C7H10N4S2/c12-4-8-6-2-1-3-7(6,10-4)11-5(13)9-6/h1-3H2,(H2,8,10,12)(H2,9,11,13)
InChIKeyLPNDFEDWOATKJE-UHFFFAOYSA-N
XLogP-0.48
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,6-diazaspiro[2.4]heptane-5-thione
CID 155166909
7,7-dimethyl-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
CID 115563254
spiro[3,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidine-4,1'-cyclopentane]-2-thione
CID 9429848
5,7-diazaspiro[2.5]octane-6-thione
CID 13050833
4-hydroxy-4,6,6-trimethyl-1,3-diazinane-2-thione
CID 12597375
(4S,6S)-4,6-dihydroxy-4,6-bis(trifluoromethyl)-1,3-diazinane-2-thione
CID 97302177
1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
CID 87809999
1,3-diazetidine-2-thione
CID 15352372
3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione
CID 163203057
(3aS,7aR)-3a,7a-dihydroxy-1,3,4,5,6,7-hexahydrobenzimidazol-2-one
CID 131053680
2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
CID 100601184
5-azaspiro[3.5]nonan-6-one
CID 138987434

Frequently Asked Questions

What is the IUPAC name of 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione?
The IUPAC name of 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione (CID 130014414) is 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione.
What is the SMILES notation for 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione?
The canonical SMILES for 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione is S=C1NC23CCCC2(N1)NC(=S)N3.
What is the InChIKey of 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione?
The InChIKey is LPNDFEDWOATKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S2/c12-4-8-6-2-1-3-7(6,10-4)11-5(13)9-6/h1-3H2,(H2,8,10,12)(H2,9,11,13).
What are the key properties of 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione?
2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione has a molecular weight of 214.32 g/mol, XLogP of -0.48, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6,8-tetrazatricyclo[3.3.3.01,5]undecane-3,7-dithione is sourced from PubChem (CID 130014414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).