1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

C19H18N2OS2 — CID 995281

IUPAC1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N2OS2/c1-12-6-8-13(9-7-12)15(22)10-23-18-17-14-4-2-3-5-16(14)24-19(17)21-11-20-18/h6-9,11H,2-5,10H2,1H3
InChIKeyCNQIDDIVVVOOHV-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.85
Rot. Bonds4

About 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 995281) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID995281
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC Name1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H18N2OS2/c1-12-6-8-13(9-7-12)15(22)10-23-18-17-14-4-2-3-5-16(14)24-19(17)21-11-20-18/h6-9,11H,2-5,10H2,1H3
InChIKeyCNQIDDIVVVOOHV-UHFFFAOYSA-N
XLogP4.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (CID 995281) is 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is Cc1ccc(C(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is CNQIDDIVVVOOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-12-6-8-13(9-7-12)15(22)10-23-18-17-14-4-2-3-5-16(14)24-19(17)21-11-20-18/h6-9,11H,2-5,10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 354.50 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 995281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).