2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C12H15N3OS — CID 82025660

IUPAC2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H15N3OS/c1-6(13)10-14-11(16)9-7-4-2-3-5-8(7)17-12(9)15-10/h6H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyWJMISWMPNYQMNB-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.88
Rot. Bonds1

About 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 82025660) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID82025660
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCC(N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C12H15N3OS/c1-6(13)10-14-11(16)9-7-4-2-3-5-8(7)17-12(9)15-10/h6H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyWJMISWMPNYQMNB-UHFFFAOYSA-N
XLogP1.88
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
(7S)-7-methyl-2-[(1S)-1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 40781328
2-cyclohexyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18524194
2-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 978210
2-[(butan-2-ylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82030746
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
2-[(1-methylpiperidin-1-ium-1-yl)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one iodide
CID 16640351
3-oxo-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(5-propan-2-ylfuran-2-yl)propanenitrile
CID 154875547
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
5-(3-chloropropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 47141921
5,6-dimethyl-2-[(1S)-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 7826434

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 82025660) is 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC(N)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is WJMISWMPNYQMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-6(13)10-14-11(16)9-7-4-2-3-5-8(7)17-12(9)15-10/h6H,2-5,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 249.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82025660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).