6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione

C18H19N3O3S — CID 15997297

IUPAC6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1ccc(CNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C18H19N3O3S/c1-22-12-6-4-11(5-7-12)10-19-17-13-8-15(23-2)16(24-3)9-14(13)20-18(25)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,25)
InChIKeyXPHHTOVJWNQCCL-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.93
Rot. Bonds6

About 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione

6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione (PubChem CID 15997297) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
PubChem CID15997297
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1ccc(CNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1
InChIInChI=1S/C18H19N3O3S/c1-22-12-6-4-11(5-7-12)10-19-17-13-8-15(23-2)16(24-3)9-14(13)20-18(25)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,25)
InChIKeyXPHHTOVJWNQCCL-UHFFFAOYSA-N
XLogP3.93
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The IUPAC name of 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione (CID 15997297) is 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione is COc1ccc(CNc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1.
What is the InChIKey of 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The InChIKey is XPHHTOVJWNQCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-22-12-6-4-11(5-7-12)10-19-17-13-8-15(23-2)16(24-3)9-14(13)20-18(25)21-17/h4-9H,10H2,1-3H3,(H2,19,20,21,25).
What are the key properties of 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione has a molecular weight of 357.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[(4-methoxyphenyl)methylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 15997297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).