(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione

C19H20N2OS — CID 139115811

IUPAC(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione
SMILESS=C1N[C@@H](c2ccco2)C2=C(CCCC2)N1Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c23-19-20-18(17-11-6-12-22-17)15-9-4-5-10-16(15)21(19)13-14-7-2-1-3-8-14/h1-3,6-8,11-12,18H,4-5,9-10,13H2,(H,20,23)/t18-/m1/s1
InChIKeyZPIPZANLNALCGK-GOSISDBHSA-N
MW324.45 g/mol
LogP4.54
Rot. Bonds3

About (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione

(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione (PubChem CID 139115811) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione
PubChem CID139115811
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione
SMILESS=C1N[C@@H](c2ccco2)C2=C(CCCC2)N1Cc1ccccc1
InChIInChI=1S/C19H20N2OS/c23-19-20-18(17-11-6-12-22-17)15-9-4-5-10-16(15)21(19)13-14-7-2-1-3-8-14/h1-3,6-8,11-12,18H,4-5,9-10,13H2,(H,20,23)/t18-/m1/s1
InChIKeyZPIPZANLNALCGK-GOSISDBHSA-N
XLogP4.54
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione?
The IUPAC name of (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione (CID 139115811) is (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione.
What is the SMILES notation for (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione?
The canonical SMILES for (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione is S=C1N[C@@H](c2ccco2)C2=C(CCCC2)N1Cc1ccccc1.
What is the InChIKey of (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione?
The InChIKey is ZPIPZANLNALCGK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20N2OS/c23-19-20-18(17-11-6-12-22-17)15-9-4-5-10-16(15)21(19)13-14-7-2-1-3-8-14/h1-3,6-8,11-12,18H,4-5,9-10,13H2,(H,20,23)/t18-/m1/s1.
What are the key properties of (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione?
(4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione has a molecular weight of 324.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-(furan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thione is sourced from PubChem (CID 139115811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).