14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione

C15H11N5S2 — CID 10520111

IUPAC14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione
SMILESCc1cc(C)c2c(n1)sc1c2n2cccc2c2n[nH]c(=S)n21
InChIInChI=1S/C15H11N5S2/c1-7-6-8(2)16-13-10(7)11-14(22-13)20-12(17-18-15(20)21)9-4-3-5-19(9)11/h3-6H,1-2H3,(H,18,21)
InChIKeyHOTUUQJRINWXJO-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.02
Rot. Bonds

About 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione

14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione (PubChem CID 10520111) has the molecular formula C15H11N5S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione.

Molecular Properties

Compound Name14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione
PubChem CID10520111
Molecular FormulaC15H11N5S2
Molecular Weight325.42 g/mol
Exact Mass325.05
IUPAC Name14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione
SMILESCc1cc(C)c2c(n1)sc1c2n2cccc2c2n[nH]c(=S)n21
InChIInChI=1S/C15H11N5S2/c1-7-6-8(2)16-13-10(7)11-14(22-13)20-12(17-18-15(20)21)9-4-3-5-19(9)11/h3-6H,1-2H3,(H,18,21)
InChIKeyHOTUUQJRINWXJO-UHFFFAOYSA-N
XLogP4.02
TPSA50.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione?
The IUPAC name of 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione (CID 10520111) is 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione.
What is the SMILES notation for 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione?
The canonical SMILES for 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione is Cc1cc(C)c2c(n1)sc1c2n2cccc2c2n[nH]c(=S)n21.
What is the InChIKey of 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione?
The InChIKey is HOTUUQJRINWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S2/c1-7-6-8(2)16-13-10(7)11-14(22-13)20-12(17-18-15(20)21)9-4-3-5-19(9)11/h3-6H,1-2H3,(H,18,21).
What are the key properties of 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione?
14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione has a molecular weight of 325.42 g/mol, XLogP of 4.02, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dimethyl-19-thia-2,4,5,11,17-pentazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1(12),5,7,9,13(18),14,16-heptaene-3-thione is sourced from PubChem (CID 10520111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).