1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea

C20H21FN4O3S — CID 135789372

IUPAC1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O3S/c1-4-25(20(29)22-13-7-5-12(21)6-8-13)11-18-23-15-10-17(28-3)16(27-2)9-14(15)19(26)24-18/h5-10H,4,11H2,1-3H3,(H,22,29)(H,23,24,26)
InChIKeyLHANNNWRTQOWDF-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.30
Rot. Bonds6

About 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea

1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea (PubChem CID 135789372) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
PubChem CID135789372
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
SMILESCCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C20H21FN4O3S/c1-4-25(20(29)22-13-7-5-12(21)6-8-13)11-18-23-15-10-17(28-3)16(27-2)9-14(15)19(26)24-18/h5-10H,4,11H2,1-3H3,(H,22,29)(H,23,24,26)
InChIKeyLHANNNWRTQOWDF-UHFFFAOYSA-N
XLogP3.30
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
CID 135789251
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
CID 135784355
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
(2S)-2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-methylbutanamide
CID 137132828
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-ethylphenyl)propanamide
CID 135820936
4-acetyl-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-1H-pyrrole-2-carboxamide
CID 135702726
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 137156480
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methyl-5-methylsulfanylbenzamide
CID 135949353
N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-4-(2-methylpropyl)benzamide
CID 135820924
2-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135739497
2-amino-N-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-2-methylpentanamide;hydrochloride
CID 137132797
2-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135415520

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea (CID 135789372) is 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea is CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea?
The InChIKey is LHANNNWRTQOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-4-25(20(29)22-13-7-5-12(21)6-8-13)11-18-23-15-10-17(28-3)16(27-2)9-14(15)19(26)24-18/h5-10H,4,11H2,1-3H3,(H,22,29)(H,23,24,26).
What are the key properties of 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea?
1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea has a molecular weight of 416.48 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 135789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).