4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene

C12H8N4S2 — CID 118579478

IUPAC4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
SMILESCc1nc2c3nccnc3c3nc(C)sc3c2s1
InChIInChI=1S/C12H8N4S2/c1-5-15-9-7-8(14-4-3-13-7)10-12(11(9)17-5)18-6(2)16-10/h3-4H,1-2H3
InChIKeyRKJUEVLAHKOHAD-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.47
Rot. Bonds

About 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene

4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene (PubChem CID 118579478) has the molecular formula C12H8N4S2 and a molecular weight of 272.36 g/mol. Its IUPAC name is 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene.

Molecular Properties

Compound Name4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
PubChem CID118579478
Molecular FormulaC12H8N4S2
Molecular Weight272.36 g/mol
Exact Mass272.02
IUPAC Name4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
SMILESCc1nc2c3nccnc3c3nc(C)sc3c2s1
InChIInChI=1S/C12H8N4S2/c1-5-15-9-7-8(14-4-3-13-7)10-12(11(9)17-5)18-6(2)16-10/h3-4H,1-2H3
InChIKeyRKJUEVLAHKOHAD-UHFFFAOYSA-N
XLogP3.47
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?
The IUPAC name of 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene (CID 118579478) is 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene.
What is the SMILES notation for 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?
The canonical SMILES for 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene is Cc1nc2c3nccnc3c3nc(C)sc3c2s1.
What is the InChIKey of 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?
The InChIKey is RKJUEVLAHKOHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4S2/c1-5-15-9-7-8(14-4-3-13-7)10-12(11(9)17-5)18-6(2)16-10/h3-4H,1-2H3.
What are the key properties of 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene?
4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene has a molecular weight of 272.36 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-5,8-dithia-3,10,13,16-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene is sourced from PubChem (CID 118579478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).