6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C10H12N4OS — CID 22401693

IUPAC6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)n1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C10H12N4OS/c1-6(2)14-8-7(5-11-14)9(15)13-3-4-16-10(13)12-8/h5-6H,3-4H2,1-2H3
InChIKeyCYWAMHSRNQMCDO-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.28
Rot. Bonds1

About 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 22401693) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID22401693
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCC(C)n1ncc2c(=O)n3c(nc21)SCC3
InChIInChI=1S/C10H12N4OS/c1-6(2)14-8-7(5-11-14)9(15)13-3-4-16-10(13)12-8/h5-6H,3-4H2,1-2H3
InChIKeyCYWAMHSRNQMCDO-UHFFFAOYSA-N
XLogP1.28
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methyl-10-thia-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 22401671
6-propan-2-yl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 165160114
11-[(4-fluorophenyl)methyl]-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956261
11-(3-ethoxyphenyl)-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956436
6,11-dimethyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401665
6-[4-(2-methoxyphenyl)piperazin-1-yl]-5-methyl-1-propan-2-ylpyrazolo[5,4-d]pyrimidin-4-one
CID 138679351
11-[(4-methoxyphenyl)methyl]-12-methyl-6-propan-2-yl-1,5,6,8,11-pentazatricyclo[7.4.0.03,7]trideca-3(7),4,8-trien-2-one
CID 118956522
6-methyl-7-(trifluoromethyl)-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 59284150
2-[(4-oxo-1-propan-2-yl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 137174465
2-methyl-4-prop-2-ynyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 153298126
4-amino-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 22401674
6-[furan-2-yl-(7-hydroxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)methyl]-7-hydroxy-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 135448514

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 22401693) is 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is CC(C)n1ncc2c(=O)n3c(nc21)SCC3.
What is the InChIKey of 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is CYWAMHSRNQMCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-6(2)14-8-7(5-11-14)9(15)13-3-4-16-10(13)12-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 236.30 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 22401693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).