14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

C12H12N4OS2 — CID 826364

IUPAC14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESCC1(C)Cc2c(sc3ncn4c(=S)[nH]nc4c23)CO1
InChIInChI=1S/C12H12N4OS2/c1-12(2)3-6-7(4-17-12)19-10-8(6)9-14-15-11(18)16(9)5-13-10/h5H,3-4H2,1-2H3,(H,15,18)
InChIKeyLJNYIGHLJRFYGD-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.85
Rot. Bonds

About 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione

14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (PubChem CID 826364) has the molecular formula C12H12N4OS2 and a molecular weight of 292.39 g/mol. Its IUPAC name is 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.

Molecular Properties

Compound Name14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
PubChem CID826364
Molecular FormulaC12H12N4OS2
Molecular Weight292.39 g/mol
Exact Mass292.05
IUPAC Name14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
SMILESCC1(C)Cc2c(sc3ncn4c(=S)[nH]nc4c23)CO1
InChIInChI=1S/C12H12N4OS2/c1-12(2)3-6-7(4-17-12)19-10-8(6)9-14-15-11(18)16(9)5-13-10/h5H,3-4H2,1-2H3,(H,15,18)
InChIKeyLJNYIGHLJRFYGD-UHFFFAOYSA-N
XLogP2.85
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The IUPAC name of 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione (CID 826364) is 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione.
What is the SMILES notation for 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The canonical SMILES for 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is CC1(C)Cc2c(sc3ncn4c(=S)[nH]nc4c23)CO1.
What is the InChIKey of 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
The InChIKey is LJNYIGHLJRFYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS2/c1-12(2)3-6-7(4-17-12)19-10-8(6)9-14-15-11(18)16(9)5-13-10/h5H,3-4H2,1-2H3,(H,15,18).
What are the key properties of 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione?
14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione has a molecular weight of 292.39 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione is sourced from PubChem (CID 826364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).