5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C12H14N2OS2 — CID 47290213

IUPAC5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCc1nc2sc3c(c2c(=O)[nH]1)CCCS3
InChIInChI=1S/C12H14N2OS2/c1-2-4-8-13-10(15)9-7-5-3-6-16-12(7)17-11(9)14-8/h2-6H2,1H3,(H,13,14,15)
InChIKeySMRZOONJVDZBTJ-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.98
Rot. Bonds2

About 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 47290213) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID47290213
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCc1nc2sc3c(c2c(=O)[nH]1)CCCS3
InChIInChI=1S/C12H14N2OS2/c1-2-4-8-13-10(15)9-7-5-3-6-16-12(7)17-11(9)14-8/h2-6H2,1H3,(H,13,14,15)
InChIKeySMRZOONJVDZBTJ-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 60562248
5-propyl-8,11-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47290220
5-(5-methylfuran-2-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 47175611
5-(1H-pyrazol-4-yl)-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 126840943
5-[2-(1H-indol-3-yl)-2-oxoethyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 60518587
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanal
CID 134490965
5-(3-chloropropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 47141921
10-(2,2-dimethylpropyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 146048558
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 135720188
5-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pentanoic acid
CID 43447250
2-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928956

Frequently Asked Questions

What is the IUPAC name of 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 47290213) is 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCc1nc2sc3c(c2c(=O)[nH]1)CCCS3.
What is the InChIKey of 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is SMRZOONJVDZBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-2-4-8-13-10(15)9-7-5-3-6-16-12(7)17-11(9)14-8/h2-6H2,1H3,(H,13,14,15).
What are the key properties of 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 266.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 47290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).