3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid

C18H18N2S4 — CID 122219667

IUPAC3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid
SMILESS=C(S)N1Cc2ccc(cc2)CN(C(=S)S)Cc2ccc(cc2)C1
InChIInChI=1S/C18H18N2S4/c21-17(22)19-9-13-1-2-14(4-3-13)10-20(18(23)24)12-16-7-5-15(11-19)6-8-16/h1-8H,9-12H2,(H,21,22)(H,23,24)
InChIKeyDABVXVKVOHUYTH-UHFFFAOYSA-N
MW390.62 g/mol
LogP4.43
Rot. Bonds

About 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid

3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid (PubChem CID 122219667) has the molecular formula C18H18N2S4 and a molecular weight of 390.62 g/mol. Its IUPAC name is 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid.

Molecular Properties

Compound Name3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid
PubChem CID122219667
Molecular FormulaC18H18N2S4
Molecular Weight390.62 g/mol
Exact Mass390.04
IUPAC Name3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid
SMILESS=C(S)N1Cc2ccc(cc2)CN(C(=S)S)Cc2ccc(cc2)C1
InChIInChI=1S/C18H18N2S4/c21-17(22)19-9-13-1-2-14(4-3-13)10-20(18(23)24)12-16-7-5-15(11-19)6-8-16/h1-8H,9-12H2,(H,21,22)(H,23,24)
InChIKeyDABVXVKVOHUYTH-UHFFFAOYSA-N
XLogP4.43
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid?
The IUPAC name of 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid (CID 122219667) is 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid.
What is the SMILES notation for 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid?
The canonical SMILES for 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid is S=C(S)N1Cc2ccc(cc2)CN(C(=S)S)Cc2ccc(cc2)C1.
What is the InChIKey of 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid?
The InChIKey is DABVXVKVOHUYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S4/c21-17(22)19-9-13-1-2-14(4-3-13)10-20(18(23)24)12-16-7-5-15(11-19)6-8-16/h1-8H,9-12H2,(H,21,22)(H,23,24).
What are the key properties of 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid?
3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid has a molecular weight of 390.62 g/mol, XLogP of 4.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diazatricyclo[10.2.2.25,8]octadeca-1(15),5,7,12(16),13,17-hexaene-3,10-dicarbodithioic acid is sourced from PubChem (CID 122219667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).