4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione

C17H17N3O2S — CID 4204373

IUPAC4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-8-12-13(9-15(14)22-2)19-17(23)20-16(12)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyDEBWVORDTLHSRD-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.92
Rot. Bonds5

About 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione

4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione (PubChem CID 4204373) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
PubChem CID4204373
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1cc2[nH]c(=S)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C17H17N3O2S/c1-21-14-8-12-13(9-15(14)22-2)19-17(23)20-16(12)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyDEBWVORDTLHSRD-UHFFFAOYSA-N
XLogP3.92
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
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 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The IUPAC name of 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione (CID 4204373) is 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The canonical SMILES for 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione is COc1cc2[nH]c(=S)nc(NCc3ccccc3)c2cc1OC.
What is the InChIKey of 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The InChIKey is DEBWVORDTLHSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-21-14-8-12-13(9-15(14)22-2)19-17(23)20-16(12)18-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione?
4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione has a molecular weight of 327.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6,7-dimethoxy-1H-quinazoline-2-thione is sourced from PubChem (CID 4204373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).