11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

C10H8N4S2 — CID 3000840

IUPAC11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1cc(C)c2c(n1)sc1c(=S)nn[nH]c12
InChIInChI=1S/C10H8N4S2/c1-4-3-5(2)11-10-6(4)7-8(16-10)9(15)13-14-12-7/h3H,1-2H3,(H,12,13,15)
InChIKeyIPNDCPNUYAVYKC-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.91
Rot. Bonds

About 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione

11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (PubChem CID 3000840) has the molecular formula C10H8N4S2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.

Molecular Properties

Compound Name11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
PubChem CID3000840
Molecular FormulaC10H8N4S2
Molecular Weight248.34 g/mol
Exact Mass248.02
IUPAC Name11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione
SMILESCc1cc(C)c2c(n1)sc1c(=S)nn[nH]c12
InChIInChI=1S/C10H8N4S2/c1-4-3-5(2)11-10-6(4)7-8(16-10)9(15)13-14-12-7/h3H,1-2H3,(H,12,13,15)
InChIKeyIPNDCPNUYAVYKC-UHFFFAOYSA-N
XLogP2.91
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The IUPAC name of 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione (CID 3000840) is 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione.
What is the SMILES notation for 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The canonical SMILES for 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is Cc1cc(C)c2c(n1)sc1c(=S)nn[nH]c12.
What is the InChIKey of 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
The InChIKey is IPNDCPNUYAVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4S2/c1-4-3-5(2)11-10-6(4)7-8(16-10)9(15)13-14-12-7/h3H,1-2H3,(H,12,13,15).
What are the key properties of 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione?
11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione has a molecular weight of 248.34 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),4,10,12-pentaene-6-thione is sourced from PubChem (CID 3000840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).