4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

C12H12N4O2S2 — CID 826365

IUPAC4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCC1(C)Cc2c(sc3nc4[nH][nH]c(=S)n4c(=O)c23)CO1
InChIInChI=1S/C12H12N4O2S2/c1-12(2)3-5-6(4-18-12)20-8-7(5)9(17)16-10(13-8)14-15-11(16)19/h3-4H2,1-2H3,(H,13,14)(H,15,19)
InChIKeyRARHKHBRYZGGAS-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.15
Rot. Bonds

About 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one

4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (PubChem CID 826365) has the molecular formula C12H12N4O2S2 and a molecular weight of 308.39 g/mol. Its IUPAC name is 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.

Molecular Properties

Compound Name4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
PubChem CID826365
Molecular FormulaC12H12N4O2S2
Molecular Weight308.39 g/mol
Exact Mass308.04
IUPAC Name4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
SMILESCC1(C)Cc2c(sc3nc4[nH][nH]c(=S)n4c(=O)c23)CO1
InChIInChI=1S/C12H12N4O2S2/c1-12(2)3-5-6(4-18-12)20-8-7(5)9(17)16-10(13-8)14-15-11(16)19/h3-4H2,1-2H3,(H,13,14)(H,15,19)
InChIKeyRARHKHBRYZGGAS-UHFFFAOYSA-N
XLogP2.15
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The IUPAC name of 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one (CID 826365) is 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one.
What is the SMILES notation for 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The canonical SMILES for 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is CC1(C)Cc2c(sc3nc4[nH][nH]c(=S)n4c(=O)c23)CO1.
What is the InChIKey of 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
The InChIKey is RARHKHBRYZGGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S2/c1-12(2)3-5-6(4-18-12)20-8-7(5)9(17)16-10(13-8)14-15-11(16)19/h3-4H2,1-2H3,(H,13,14)(H,15,19).
What are the key properties of 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one?
4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one has a molecular weight of 308.39 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-14-sulfanylidene-5-oxa-8-thia-10,12,13,15-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one is sourced from PubChem (CID 826365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).