5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C15H22N4OS2 — CID 663480

IUPAC5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H22N4OS2/c1-15(2)7-9-10(8-20-15)22-13-11(9)12(16)17-14(18-13)21-6-5-19(3)4/h5-8H2,1-4H3,(H2,16,17,18)
InChIKeyJDIXJTOGZIFVTO-UHFFFAOYSA-N
MW338.50 g/mol
LogP2.78
Rot. Bonds4

About 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 663480) has the molecular formula C15H22N4OS2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID663480
Molecular FormulaC15H22N4OS2
Molecular Weight338.50 g/mol
Exact Mass338.12
IUPAC Name5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C15H22N4OS2/c1-15(2)7-9-10(8-20-15)22-13-11(9)12(16)17-14(18-13)21-6-5-19(3)4/h5-8H2,1-4H3,(H2,16,17,18)
InChIKeyJDIXJTOGZIFVTO-UHFFFAOYSA-N
XLogP2.78
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Related Compounds

6,6-Dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-4-ylamine
CID 650805
(4-Amino-6,6-dimethyl-5,8-dihydro-6H-7-oxa-9-thia-1,3-diaza-fluoren-2-ylsulfanyl)-acetic acid
CID 1931641
(2,6,6-Trimethyl-5,8-dihydropyrano[4,5]thieno[1,2-c]pyrimidin-4-yl)diazane
CID 3829221
2-{[6,6-dimethyl-2-(methylsulfanyl)-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl]sulfanyl}-N,N-dimethylethanamine
CID 4203174
Ethyl 4-(12,12-dimethyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
CID 664170
N-allyl-2-(6,6-dimethyl-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)hydrazinecarbothioamide
CID 1861403
(6,6-Dimethyl-2-methylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulfanyl)-aceti c acid
CID 1868051
N-Benzyl-2-(6,6-dimethyl-2-propylsulfanyl-5,8-dihydro-6H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylsulf anyl)-acetamide
CID 2043296
5-(2-Phenylethylsulfanyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 45482802
4-Hydrazinyl-5,8-dihydro-6,6-dimethyl-6H-pyrano(4',3':4,5)thieno(2,3-d)pyrimidine
CID 826482
2-[(2-Methoxyethyl)sulfanyl]-7-methyl-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine
CID 2024989
2-((6,6-dimethyl-2-(methylthio)-6,8-dihydro-5H-pyrano[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)thio)propanoic acid
CID 3254139

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 663480) is 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CN(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is JDIXJTOGZIFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS2/c1-15(2)7-9-10(8-20-15)22-13-11(9)12(16)17-14(18-13)21-6-5-19(3)4/h5-8H2,1-4H3,(H2,16,17,18).
What are the key properties of 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 338.50 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylsulfanyl]-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 663480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).