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

C17H19FN2OS — CID 7967857

IUPAC1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/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)
InChIKeyOUKHZVKZFDMMQU-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.67
Rot. Bonds6

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

1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea (PubChem CID 7967857) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
PubChem CID7967857
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H19FN2OS/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)
InChIKeyOUKHZVKZFDMMQU-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.67
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-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
CID 8680878
N-benzyl-2-(4-fluorophenyl)-N-(2-methoxyethyl)acetamide
CID 78781458
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
2-[benzyl(2-methoxyethyl)amino]-2-oxoacetic acid
CID 127020353
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2531961
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
N-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)acetamide
CID 22660909
3-(4-fluorophenyl)-1-(2-methoxyethyl)-1-[[5-(2-methylpiperidin-1-yl)-3-phenyl-1,2-oxazol-4-yl]methyl]thiourea
CID 46027968
1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
CID 4569956
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea (CID 7967857) is 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea is COCCN(Cc1ccccc1)C(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea?
The InChIKey is OUKHZVKZFDMMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/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-fluorophenyl)-1-(2-methoxyethyl)thiourea?
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea has a molecular weight of 318.42 g/mol, XLogP of 3.67, 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-fluorophenyl)-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7967857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).