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

C19H20N2OS — CID 704957

IUPAC4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)c1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H20N2OS/c1-12(2)13-7-9-14(10-8-13)22-18-17-15-5-3-4-6-16(15)23-19(17)21-11-20-18/h7-12H,3-6H2,1-2H3
InChIKeyAGYXZJJBFSTVJC-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.49
Rot. Bonds3

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

4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 704957) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID704957
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)c1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C19H20N2OS/c1-12(2)13-7-9-14(10-8-13)22-18-17-15-5-3-4-6-16(15)23-19(17)21-11-20-18/h7-12H,3-6H2,1-2H3
InChIKeyAGYXZJJBFSTVJC-UHFFFAOYSA-N
XLogP5.49
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 704957) is 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)c1ccc(Oc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is AGYXZJJBFSTVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12(2)13-7-9-14(10-8-13)22-18-17-15-5-3-4-6-16(15)23-19(17)21-11-20-18/h7-12H,3-6H2,1-2H3.
What are the key properties of 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 324.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-ylphenoxy)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 704957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).