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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Related Compounds

5-(3,4-dimethoxyanilino)-6-methyl-2H-1,2,4-triazine-3-thione
CID 23412306
N-(3,4-dimethoxyphenyl)-6,7-dimethoxyisoquinolin-1-amine
CID 156575619
4-[(3-chlorophenyl)methylamino]-6,7-dimethoxy-1H-quinazoline-2-thione
CID 15997814
N-(3,4-dimethoxyphenyl)-6-fluoro-1H-indazol-3-amine
CID 162651967
5-N,6-N-bis(3,4-dimethoxyphenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 11676208
2-N,3-N-bis(3,4-dimethoxyphenyl)benzo[g]quinoxaline-2,3-diamine
CID 70165713
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 71729772
4-chloro-N-(3,4-dimethoxyphenyl)-1,2,5-thiadiazol-3-amine
CID 43426983
N-(3,4-dimethoxyphenyl)-6-hydrazinyl-2,5-dimethylpyrimidin-4-amine
CID 80911783
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
N-(3,4-dimethoxyphenyl)-2-propyl-7H-purin-6-amine
CID 10591280

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).