1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C20H20N2O2S — CID 1264593

IUPAC1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C20H20N2O2S/c1-23-15-7-4-6-14(12-15)19-21-20(25)17-9-2-3-10-18(17)22(19)13-16-8-5-11-24-16/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyBHPFLYSUFIKUFI-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.81
Rot. Bonds4

About 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1264593) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1264593
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C20H20N2O2S/c1-23-15-7-4-6-14(12-15)19-21-20(25)17-9-2-3-10-18(17)22(19)13-16-8-5-11-24-16/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyBHPFLYSUFIKUFI-UHFFFAOYSA-N
XLogP4.81
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1264593) is 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is COc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is BHPFLYSUFIKUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-23-15-7-4-6-14(12-15)19-21-20(25)17-9-2-3-10-18(17)22(19)13-16-8-5-11-24-16/h4-8,11-12H,2-3,9-10,13H2,1H3.
What are the key properties of 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 352.46 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1264593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).