14-ethyl-14-methyl-7-methylsulfanyl-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

C14H16N4OS3 — CID 2908490

IUPAC14-ethyl-14-methyl-7-methylsulfanyl-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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(=S)[nH]nc4c23)CO1
InChIInChI=1S/C14H16N4OS3/c1-4-14(2)5-7-8(6-19-14)22-11-9(7)10-16-17-12(20)18(10)13(15-11)21-3/h4-6H2,1-3H3,(H,17,20)
InChIKeyKGQPASCZDUDBRX-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.96
Rot. Bonds2

About 14-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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 2908490) has the molecular formula C14H16N4OS3 and a molecular weight of 352.51 g/mol. Its IUPAC name is 14-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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 CID2908490
Molecular FormulaC14H16N4OS3
Molecular Weight352.51 g/mol
Exact Mass352.05
IUPAC Name14-ethyl-14-methyl-7-methylsulfanyl-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
SMILESCCC1(C)Cc2c(sc3nc(SC)n4c(=S)[nH]nc4c23)CO1
InChIInChI=1S/C14H16N4OS3/c1-4-14(2)5-7-8(6-19-14)22-11-9(7)10-16-17-12(20)18(10)13(15-11)21-3/h4-6H2,1-3H3,(H,17,20)
InChIKeyKGQPASCZDUDBRX-UHFFFAOYSA-N
XLogP3.96
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 14-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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 2908490) is 14-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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 CCC1(C)Cc2c(sc3nc(SC)n4c(=S)[nH]nc4c23)CO1.
What is the InChIKey of 14-ethyl-14-methyl-7-methylsulfanyl-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 KGQPASCZDUDBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS3/c1-4-14(2)5-7-8(6-19-14)22-11-9(7)10-16-17-12(20)18(10)13(15-11)21-3/h4-6H2,1-3H3,(H,17,20).
What are the key properties of 14-ethyl-14-methyl-7-methylsulfanyl-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-ethyl-14-methyl-7-methylsulfanyl-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 352.51 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-ethyl-14-methyl-7-methylsulfanyl-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 2908490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).