1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C21H21F3N4O3S — CID 162540200

IUPAC1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc2nc(C)n(CCNC(=S)Nc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC
InChIInChI=1S/C21H21F3N4O3S/c1-12-26-16-11-18(31-3)17(30-2)10-15(16)19(29)28(12)8-7-25-20(32)27-14-6-4-5-13(9-14)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3,(H2,25,27,32)
InChIKeyLATMPTUWCHRQCV-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.73
Rot. Bonds6

About 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 162540200) has the molecular formula C21H21F3N4O3S and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID162540200
Molecular FormulaC21H21F3N4O3S
Molecular Weight466.49 g/mol
Exact Mass466.13
IUPAC Name1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1cc2nc(C)n(CCNC(=S)Nc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC
InChIInChI=1S/C21H21F3N4O3S/c1-12-26-16-11-18(31-3)17(30-2)10-15(16)19(29)28(12)8-7-25-20(32)27-14-6-4-5-13(9-14)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3,(H2,25,27,32)
InChIKeyLATMPTUWCHRQCV-UHFFFAOYSA-N
XLogP3.73
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.73
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 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 162540200) is 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1cc2nc(C)n(CCNC(=S)Nc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC.
What is the InChIKey of 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LATMPTUWCHRQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3S/c1-12-26-16-11-18(31-3)17(30-2)10-15(16)19(29)28(12)8-7-25-20(32)27-14-6-4-5-13(9-14)21(22,23)24/h4-6,9-11H,7-8H2,1-3H3,(H2,25,27,32).
What are the key properties of 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 466.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 162540200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).