4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione

C18H19N3O4S — CID 15994903

IUPAC4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1ccc(Nc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-22-13-6-5-10(7-14(13)23-2)19-17-11-8-15(24-3)16(25-4)9-12(11)20-18(26)21-17/h5-9H,1-4H3,(H2,19,20,21,26)
InChIKeyRWMUAMGKWKNBKR-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.07
Rot. Bonds6

About 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione

4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione (PubChem CID 15994903) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione
PubChem CID15994903
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione
SMILESCOc1ccc(Nc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1OC
InChIInChI=1S/C18H19N3O4S/c1-22-13-6-5-10(7-14(13)23-2)19-17-11-8-15(24-3)16(25-4)9-12(11)20-18(26)21-17/h5-9H,1-4H3,(H2,19,20,21,26)
InChIKeyRWMUAMGKWKNBKR-UHFFFAOYSA-N
XLogP4.07
TPSA77.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The IUPAC name of 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione (CID 15994903) is 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The canonical SMILES for 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione is COc1ccc(Nc2nc(=S)[nH]c3cc(OC)c(OC)cc23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione?
The InChIKey is RWMUAMGKWKNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-22-13-6-5-10(7-14(13)23-2)19-17-11-8-15(24-3)16(25-4)9-12(11)20-18(26)21-17/h5-9H,1-4H3,(H2,19,20,21,26).
What are the key properties of 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione?
4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione has a molecular weight of 373.43 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyanilino)-6,7-dimethoxy-1H-quinazoline-2-thione is sourced from PubChem (CID 15994903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).