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

C17H15FN2S2 — CID 731474

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H15FN2S2/c18-12-7-5-11(6-8-12)9-21-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h5-8,10H,1-4,9H2
InChIKeyCOJBDXOVODWPAE-UHFFFAOYSA-N
MW330.45 g/mol
LogP5.00
Rot. Bonds3

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

4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 731474) has the molecular formula C17H15FN2S2 and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID731474
Molecular FormulaC17H15FN2S2
Molecular Weight330.45 g/mol
Exact Mass330.07
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H15FN2S2/c18-12-7-5-11(6-8-12)9-21-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h5-8,10H,1-4,9H2
InChIKeyCOJBDXOVODWPAE-UHFFFAOYSA-N
XLogP5.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine (CID 731474) is 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is Fc1ccc(CSc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is COJBDXOVODWPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2S2/c18-12-7-5-11(6-8-12)9-21-16-15-13-3-1-2-4-14(13)22-17(15)20-10-19-16/h5-8,10H,1-4,9H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine?
4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 330.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 731474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).