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

C20H21ClN4OS — CID 135789251

IUPAC1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H21ClN4OS/c1-3-13-5-8-15(9-6-13)22-20(27)25(4-2)12-18-23-17-11-14(21)7-10-16(17)19(26)24-18/h5-11H,3-4,12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyCKUAEPHBBSHDRF-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.36
Rot. Bonds5

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

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea (PubChem CID 135789251) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
PubChem CID135789251
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1
InChIInChI=1S/C20H21ClN4OS/c1-3-13-5-8-15(9-6-13)22-20(27)25(4-2)12-18-23-17-11-14(21)7-10-16(17)19(26)24-18/h5-11H,3-4,12H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyCKUAEPHBBSHDRF-UHFFFAOYSA-N
XLogP4.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.36
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-(3-fluoro-4-methylphenyl)thiourea
CID 135784355
1-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-fluorophenyl)thiourea
CID 135789372
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]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-1-propylurea
CID 136983620
(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
1-butyl-3-(4-butylphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789229
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789226
5-acetyl-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylthiophene-2-carboxamide
CID 135931570
7-chloro-2-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(4-chlorophenoxy)-N-ethylpropanamide
CID 135941956

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea (CID 135789251) is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)N(CC)Cc2nc3cc(Cl)ccc3c(=O)[nH]2)cc1.
What is the InChIKey of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea?
The InChIKey is CKUAEPHBBSHDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-3-13-5-8-15(9-6-13)22-20(27)25(4-2)12-18-23-17-11-14(21)7-10-16(17)19(26)24-18/h5-11H,3-4,12H2,1-2H3,(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-(4-ethylphenyl)thiourea?
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-ethyl-3-(4-ethylphenyl)thiourea has a molecular weight of 400.94 g/mol, XLogP of 4.36, 5 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-(4-ethylphenyl)thiourea is sourced from PubChem (CID 135789251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).