10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one

C10H12N2OS — CID 10976692

IUPAC10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCCS3)CCC2
InChIInChI=1S/C10H12N2OS/c13-9-7-3-1-4-8(7)11-10-12(9)5-2-6-14-10/h1-6H2
InChIKeyNKMISPTYXGVZGV-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.23
Rot. Bonds

About 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one

10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one (PubChem CID 10976692) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one.

Molecular Properties

Compound Name10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
PubChem CID10976692
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Name10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one
SMILESO=c1c2c(nc3n1CCCS3)CCC2
InChIInChI=1S/C10H12N2OS/c13-9-7-3-1-4-8(7)11-10-12(9)5-2-6-14-10/h1-6H2
InChIKeyNKMISPTYXGVZGV-UHFFFAOYSA-N
XLogP1.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-N-methyl-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135680936
2-{[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
CID 135680937
2-{[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]thio}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135420425
N,N-Diethyl-2-({4-oxo-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135617845
2-{[2-Oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1,4,5,6,7,8-hexahydroquinazolin-4-one
CID 136209752
10-Thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 10878030
3,4,7,8,9,10-hexahydro-2H-[1,3]thiazino[2,3-b]quinazolin-6-one
CID 10977042
2,3,6,7,8,9-Hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10867512
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
CID 7748343
2-methylsulfanyl-3-(2-oxo-2-piperidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748441
2-(Sulfanylmethyl)-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10171482
3-Methyl-2,3,6,7,8,9-hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10987846

Frequently Asked Questions

What is the IUPAC name of 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The IUPAC name of 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one (CID 10976692) is 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one.
What is the SMILES notation for 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The canonical SMILES for 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one is O=c1c2c(nc3n1CCCS3)CCC2.
What is the InChIKey of 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
The InChIKey is NKMISPTYXGVZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c13-9-7-3-1-4-8(7)11-10-12(9)5-2-6-14-10/h1-6H2.
What are the key properties of 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one?
10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one has a molecular weight of 208.29 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),8-dien-2-one is sourced from PubChem (CID 10976692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).