1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione

C20H22N2O2S2 — CID 2042385

IUPAC1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione
SMILESOCCOCCn1c(-c2ccccc2)nc(=S)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H22N2O2S2/c23-11-13-24-12-10-22-18(14-6-2-1-3-7-14)21-19(25)17-15-8-4-5-9-16(15)26-20(17)22/h1-3,6-7,23H,4-5,8-13H2
InChIKeyJURFWWNQRGSSAF-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.38
Rot. Bonds6

About 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione

1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione (PubChem CID 2042385) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione
PubChem CID2042385
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione
SMILESOCCOCCn1c(-c2ccccc2)nc(=S)c2c3c(sc21)CCCC3
InChIInChI=1S/C20H22N2O2S2/c23-11-13-24-12-10-22-18(14-6-2-1-3-7-14)21-19(25)17-15-8-4-5-9-16(15)26-20(17)22/h1-3,6-7,23H,4-5,8-13H2
InChIKeyJURFWWNQRGSSAF-UHFFFAOYSA-N
XLogP4.38
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione (CID 2042385) is 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione is OCCOCCn1c(-c2ccccc2)nc(=S)c2c3c(sc21)CCCC3.
What is the InChIKey of 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione?
The InChIKey is JURFWWNQRGSSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-11-13-24-12-10-22-18(14-6-2-1-3-7-14)21-19(25)17-15-8-4-5-9-16(15)26-20(17)22/h1-3,6-7,23H,4-5,8-13H2.
What are the key properties of 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione?
1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione has a molecular weight of 386.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxyethoxy)ethyl]-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2042385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).