11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile

C13H14N4OS — CID 146020849

IUPAC11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
SMILESCC1(C)Cc2c(sc3nc(N)c(C#N)c(N)c23)CO1
InChIInChI=1S/C13H14N4OS/c1-13(2)3-6-8(5-18-13)19-12-9(6)10(15)7(4-14)11(16)17-12/h3,5H2,1-2H3,(H4,15,16,17)
InChIKeyTUWRLERTZBAMAT-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.18
Rot. Bonds

About 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile

11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile (PubChem CID 146020849) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile.

Molecular Properties

Compound Name11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
PubChem CID146020849
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile
SMILESCC1(C)Cc2c(sc3nc(N)c(C#N)c(N)c23)CO1
InChIInChI=1S/C13H14N4OS/c1-13(2)3-6-8(5-18-13)19-12-9(6)10(15)7(4-14)11(16)17-12/h3,5H2,1-2H3,(H4,15,16,17)
InChIKeyTUWRLERTZBAMAT-UHFFFAOYSA-N
XLogP2.18
TPSA97.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile with MolForge

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Related Compounds

(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid
CID 95988323
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 949069
5-hydrazinyl-12,12-dimethyl-4-(4-methylphenyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 4517374
7,14,14-trimethyl-13-oxa-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraen-4-one
CID 35715101
2-[(12,12-dimethyl-3-oxo-4-phenyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl)sulfanyl]acetonitrile
CID 3255801
3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 2881043
(12-ethyl-3-hydrazinyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)hydrazine
CID 4309503
2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
CID 25249118
(12S)-3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-triene-5-thione
CID 753984
5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-3-(2-methylprop-2-enylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 3713806
4-amino-12,12-dimethyl-5-(2-phenylethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1260609
12,12-dimethyl-5-thiophen-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 943539

Frequently Asked Questions

What is the IUPAC name of 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The IUPAC name of 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile (CID 146020849) is 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile.
What is the SMILES notation for 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The canonical SMILES for 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile is CC1(C)Cc2c(sc3nc(N)c(C#N)c(N)c23)CO1.
What is the InChIKey of 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
The InChIKey is TUWRLERTZBAMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-13(2)3-6-8(5-18-13)19-12-9(6)10(15)7(4-14)11(16)17-12/h3,5H2,1-2H3,(H4,15,16,17).
What are the key properties of 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile?
11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile has a molecular weight of 274.35 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-diamino-4,4-dimethyl-5-oxa-8-thia-10-azatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-12-carbonitrile is sourced from PubChem (CID 146020849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).