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

C19H17N3O3S — CID 1190956

IUPAC1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C19H17N3O3S/c23-22(24)14-6-3-5-13(11-14)18-20-19(26)16-8-1-2-9-17(16)21(18)12-15-7-4-10-25-15/h3-7,10-11H,1-2,8-9,12H2
InChIKeyGCODLXIRTSJYCR-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.71
Rot. Bonds4

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

1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 1190956) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID1190956
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Name1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESO=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1
InChIInChI=1S/C19H17N3O3S/c23-22(24)14-6-3-5-13(11-14)18-20-19(26)16-8-1-2-9-17(16)21(18)12-15-7-4-10-25-15/h3-7,10-11H,1-2,8-9,12H2
InChIKeyGCODLXIRTSJYCR-UHFFFAOYSA-N
XLogP4.71
TPSA74.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 1190956) is 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is O=[N+]([O-])c1cccc(-c2nc(=S)c3c(n2Cc2ccco2)CCCC3)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is GCODLXIRTSJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c23-22(24)14-6-3-5-13(11-14)18-20-19(26)16-8-1-2-9-17(16)21(18)12-15-7-4-10-25-15/h3-7,10-11H,1-2,8-9,12H2.
What are the key properties of 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 367.43 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 1190956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).