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

C17H16N2OS — CID 722222

IUPAC4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N2OS/c1-11-6-8-12(9-7-11)20-16-15-13-4-2-3-5-14(13)21-17(15)19-10-18-16/h6-10H,2-5H2,1H3
InChIKeyDTLCYKPGENHRDI-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.67
Rot. Bonds2

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

4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 722222) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID722222
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H16N2OS/c1-11-6-8-12(9-7-11)20-16-15-13-4-2-3-5-14(13)21-17(15)19-10-18-16/h6-10H,2-5H2,1H3
InChIKeyDTLCYKPGENHRDI-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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Related Compounds

4-(3,4-difluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9195981
12-(4-nitrophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9213110
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
4-(3-fluorophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9279445
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)-10H-acridin-9-one
CID 8840597
12-[3-(tetrazol-1-yl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 4792598
(7R)-4-[4-(2-methoxyethyl)phenoxy]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 9112340
12-[(2-nitro-3-pyridinyl)oxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 9111913
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047
7-methyl-4-(4-nitrophenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 75412790
methyl 4-[[(7S)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]oxy]benzoate
CID 2686554

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 722222) is 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Cc1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DTLCYKPGENHRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c1-11-6-8-12(9-7-11)20-16-15-13-4-2-3-5-14(13)21-17(15)19-10-18-16/h6-10H,2-5H2,1H3.
What are the key properties of 4-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-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-(4-methylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 722222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).