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

C20H20N2OS — CID 1249348

IUPAC1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C20H20N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyHZTYBOXEGCOQIN-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.11
Rot. Bonds3

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

1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1249348) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1249348
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C20H20N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4-8,11-12H,2-3,9-10,13H2,1H3
InChIKeyHZTYBOXEGCOQIN-UHFFFAOYSA-N
XLogP5.11
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1249348) is 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is Cc1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is HZTYBOXEGCOQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-14-6-4-7-15(12-14)19-21-20(24)17-9-2-3-10-18(17)22(19)13-16-8-5-11-23-16/h4-8,11-12H,2-3,9-10,13H2,1H3.
What are the key properties of 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 336.46 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1249348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).