1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea

C19H18ClFN4OS — CID 135784355

IUPAC1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C19H18ClFN4OS/c1-3-25(19(27)22-13-6-4-11(2)15(21)9-13)10-17-23-16-8-12(20)5-7-14(16)18(26)24-17/h4-9H,3,10H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyVTFIIDVTLYZRJV-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.24
Rot. Bonds4

About 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 135784355) has the molecular formula C19H18ClFN4OS and a molecular weight of 404.90 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID135784355
Molecular FormulaC19H18ClFN4OS
Molecular Weight404.90 g/mol
Exact Mass404.09
IUPAC Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=S)Nc1ccc(C)c(F)c1
InChIInChI=1S/C19H18ClFN4OS/c1-3-25(19(27)22-13-6-4-11(2)15(21)9-13)10-17-23-16-8-12(20)5-7-14(16)18(26)24-17/h4-9H,3,10H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyVTFIIDVTLYZRJV-UHFFFAOYSA-N
XLogP4.24
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
CID 135789372
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789226
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 135888041
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2,6-dimethylphenoxy)-N-ethylacetamide
CID 135875142
(E)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 136869743
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-phenylbutanamide
CID 135903797
5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 135931570
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956
N'-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-(3-cyanothiophen-2-yl)-N'-ethyloxamide
CID 167911043
(3R)-3-acetamido-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 135953944
2-(4-bromo-2-fluorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875187

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea (CID 135784355) is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea is CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=S)Nc1ccc(C)c(F)c1.
What is the InChIKey of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is VTFIIDVTLYZRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4OS/c1-3-25(19(27)22-13-6-4-11(2)15(21)9-13)10-17-23-16-8-12(20)5-7-14(16)18(26)24-17/h4-9H,3,10H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea?
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 404.90 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 135784355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).