1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea

C17H19ClN2OS — CID 2521922

IUPAC1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-21-12-11-20(13-14-5-3-2-4-6-14)17(22)19-16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyZEHIQPPQGCBJLA-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.19
Rot. Bonds6

About 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea

1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea (PubChem CID 2521922) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
PubChem CID2521922
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN2OS/c1-21-12-11-20(13-14-5-3-2-4-6-14)17(22)19-16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,22)
InChIKeyZEHIQPPQGCBJLA-UHFFFAOYSA-N
XLogP4.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1-(2-methoxyethyl)urea
CID 115608745
2-[benzyl(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 24836409
(E)-3-(4-acetamidophenyl)-N-benzyl-N-(2-methoxyethyl)prop-2-enamide
CID 46554937

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea (CID 2521922) is 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea is COCCN(Cc1ccccc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea?
The InChIKey is ZEHIQPPQGCBJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-21-12-11-20(13-14-5-3-2-4-6-14)17(22)19-16-9-7-15(18)8-10-16/h2-10H,11-13H2,1H3,(H,19,22).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea?
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea has a molecular weight of 334.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2521922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).