10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C10H10N2OS2 — CID 7234547

IUPAC10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H10N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h2-4H2,1H3,(H,11,12,13)
InChIKeyYTIANAHQLYDHIU-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.20
Rot. Bonds1

About 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 7234547) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID7234547
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCSc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIInChI=1S/C10H10N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h2-4H2,1H3,(H,11,12,13)
InChIKeyYTIANAHQLYDHIU-UHFFFAOYSA-N
XLogP2.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6,7,8-Tetrahydro(1)benzothieno(2,3-D)pyrimidin-4(3H)-one
CID 98614
5-Methyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 209395
1,5,6,7-Tetrahydro-4H-cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one
CID 203420
4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-
CID 218061
4H-Cyclopenta(4,5)thieno(2,3-d)pyrimidin-4-one, 3,5,6,7-tetrahydro-3-amino-2-methyl-
CID 211240
2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carboxamide
CID 596881
5,6-dimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 403053
2-[(4-hydroxy-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-hydroxyethyl)acetamide
CID 1580737
5-Methyl-6-prop-2-ynylsulfanyl-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one
CID 1761880
3-methyl-2-(methylsulfanyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
CID 735496
2,5,6-trimethyl-3H,4H-thieno(2,3-d)pyrimidin-4-one
CID 857577
2-((3-allyl-4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio)-N,N-dimethylacetamide
CID 2142605

Frequently Asked Questions

What is the IUPAC name of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 7234547) is 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CSc1nc2sc3c(c2c(=O)[nH]1)CCC3.
What is the InChIKey of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is YTIANAHQLYDHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-14-10-11-8(13)7-5-3-2-4-6(5)15-9(7)12-10/h2-4H2,1H3,(H,11,12,13).
What are the key properties of 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 238.34 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 7234547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).