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

C22H22N2O2S — CID 1252362

IUPAC2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C22H22N2O2S/c1-25-17-12-10-16(11-13-17)24-20-9-4-3-8-19(20)22(27)23-21(24)15-6-5-7-18(14-15)26-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyIIDVHQYDEWRQCD-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.16
Rot. Bonds4

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

2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1252362) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1252362
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1
InChIInChI=1S/C22H22N2O2S/c1-25-17-12-10-16(11-13-17)24-20-9-4-3-8-19(20)22(27)23-21(24)15-6-5-7-18(14-15)26-2/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyIIDVHQYDEWRQCD-UHFFFAOYSA-N
XLogP5.16
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.16
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 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1252362) is 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is COc1ccc(-n2c(-c3cccc(OC)c3)nc(=S)c3c2CCCC3)cc1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is IIDVHQYDEWRQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-25-17-12-10-16(11-13-17)24-20-9-4-3-8-19(20)22(27)23-21(24)15-6-5-7-18(14-15)26-2/h5-7,10-14H,3-4,8-9H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 378.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1252362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).