3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea

C17H19ClN2OS — CID 9239672

IUPAC3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
SMILESCN(CCOc1cccc(Cl)c1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-20(10-11-21-16-9-5-8-15(18)12-16)17(22)19-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,22)
InChIKeyVWGWDCMVIAVFNS-UHFFFAOYSA-N
MW334.87 g/mol
LogP3.73
Rot. Bonds6

About 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea

3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea (PubChem CID 9239672) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
PubChem CID9239672
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
SMILESCN(CCOc1cccc(Cl)c1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-20(10-11-21-16-9-5-8-15(18)12-16)17(22)19-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,22)
InChIKeyVWGWDCMVIAVFNS-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
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

2-amino-N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-phenylpropanamide
CID 119274381
2-[3-[[[N-[2-(3-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111985163
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
CID 60953888
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-[2-(3-chlorophenoxy)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 27446793
2,6-dichloro-N-[2-(3-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 78819673
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
1-[2-(3-chlorophenoxy)ethyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111985177
2,5-dichloro-N-[2-(3-chlorophenoxy)ethyl]-N-methylthiophene-3-carboxamide
CID 55431451
N-[2-[2-(3-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 18119826

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea?
The IUPAC name of 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea (CID 9239672) is 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea.
What is the SMILES notation for 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea?
The canonical SMILES for 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea is CN(CCOc1cccc(Cl)c1)C(=S)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea?
The InChIKey is VWGWDCMVIAVFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-20(10-11-21-16-9-5-8-15(18)12-16)17(22)19-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,19,22).
What are the key properties of 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea?
3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea has a molecular weight of 334.87 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea is sourced from PubChem (CID 9239672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).