1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C21H22F3N5OS — CID 135498503

IUPAC1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5OS/c1-28(2)10-11-29(13-18-26-17-9-4-3-8-16(17)19(30)27-18)20(31)25-15-7-5-6-14(12-15)21(22,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,25,31)(H,26,27,30)
InChIKeyARHJSZPJYXXZDU-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.70
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 135498503) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID135498503
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5OS/c1-28(2)10-11-29(13-18-26-17-9-4-3-8-16(17)19(30)27-18)20(31)25-15-7-5-6-14(12-15)21(22,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,25,31)(H,26,27,30)
InChIKeyARHJSZPJYXXZDU-UHFFFAOYSA-N
XLogP3.70
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789186
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229
1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-propan-2-ylphenyl)urea
CID 136929510
tert-butyl N-[3-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]carbamoyl]phenyl]carbamate
CID 135821268
N-butyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 135935998
1,1-dipentyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19653312
1-ethyl-3-(2-methyl-2-phenylpropyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 136948180
1-[(4-fluorophenyl)methyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenylurea
CID 135429162
3-cyclohexyl-1-ethyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789332
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(3-fluoro-4-methylphenyl)thiourea
CID 135784355
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 137269196
1-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(2-phenylethyl)thiourea
CID 135570435

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 135498503) is 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is CN(C)CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ARHJSZPJYXXZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-28(2)10-11-29(13-18-26-17-9-4-3-8-16(17)19(30)27-18)20(31)25-15-7-5-6-14(12-15)21(22,23)24/h3-9,12H,10-11,13H2,1-2H3,(H,25,31)(H,26,27,30).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 449.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 135498503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).