4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

C17H16N2OS — CID 696282

IUPAC4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N2OS/c1-11-5-4-6-12(9-11)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyXPVIETIURDLCQI-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.67
Rot. Bonds2

About 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 696282) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID696282
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1
InChIInChI=1S/C17H16N2OS/c1-11-5-4-6-12(9-11)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3
InChIKeyXPVIETIURDLCQI-UHFFFAOYSA-N
XLogP4.67
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 696282) is 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1cccc(Oc2ncnc3sc4c(c23)CCCC4)c1.
What is the InChIKey of 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is XPVIETIURDLCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-5-4-6-12(9-11)20-16-15-13-7-2-3-8-14(13)21-17(15)19-10-18-16/h4-6,9-10H,2-3,7-8H2,1H3.
What are the key properties of 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 296.39 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 696282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).