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

C13H16N2OS — CID 828428

IUPAC4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)Oc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H16N2OS/c1-8(2)16-12-11-9-5-3-4-6-10(9)17-13(11)15-7-14-12/h7-8H,3-6H2,1-2H3
InChIKeyPBGJMNUYXJQGRT-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.36
Rot. Bonds2

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

4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 828428) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID828428
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESCC(C)Oc1ncnc2sc3c(c12)CCCC3
InChIInChI=1S/C13H16N2OS/c1-8(2)16-12-11-9-5-3-4-6-10(9)17-13(11)15-7-14-12/h7-8H,3-6H2,1-2H3
InChIKeyPBGJMNUYXJQGRT-UHFFFAOYSA-N
XLogP3.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 828428) is 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is CC(C)Oc1ncnc2sc3c(c12)CCCC3.
What is the InChIKey of 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PBGJMNUYXJQGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-8(2)16-12-11-9-5-3-4-6-10(9)17-13(11)15-7-14-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 248.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 828428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).