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

C18H18N2S — CID 53496847

IUPAC2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(CCc2ncc3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C18H18N2S/c1-2-6-13(7-3-1)10-11-17-19-12-15-14-8-4-5-9-16(14)21-18(15)20-17/h1-3,6-7,12H,4-5,8-11H2
InChIKeyDUGZJHRNCAEBOK-UHFFFAOYSA-N
MW294.42 g/mol
LogP4.36
Rot. Bonds3

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

2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 53496847) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID53496847
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(CCc2ncc3c4c(sc3n2)CCCC4)cc1
InChIInChI=1S/C18H18N2S/c1-2-6-13(7-3-1)10-11-17-19-12-15-14-8-4-5-9-16(14)21-18(15)20-17/h1-3,6-7,12H,4-5,8-11H2
InChIKeyDUGZJHRNCAEBOK-UHFFFAOYSA-N
XLogP4.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 53496847) is 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(CCc2ncc3c4c(sc3n2)CCCC4)cc1.
What is the InChIKey of 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DUGZJHRNCAEBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-6-13(7-3-1)10-11-17-19-12-15-14-8-4-5-9-16(14)21-18(15)20-17/h1-3,6-7,12H,4-5,8-11H2.
What are the key properties of 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 294.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 53496847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).