1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea

C17H19ClN2OS — CID 9241565

IUPAC1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)CCOc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-13-6-5-7-14(12-13)19-17(22)20(2)10-11-21-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyAMFVJKMCEOYDEZ-UHFFFAOYSA-N
MW334.87 g/mol
LogP4.36
Rot. Bonds5

About 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea

1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea (PubChem CID 9241565) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
PubChem CID9241565
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N(C)CCOc2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-13-6-5-7-14(12-13)19-17(22)20(2)10-11-21-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H,19,22)
InChIKeyAMFVJKMCEOYDEZ-UHFFFAOYSA-N
XLogP4.36
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.36
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-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 9241556
1-[2-(2-chlorophenoxy)ethyl]-3-(3-methylphenyl)urea
CID 112970623
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
2-[2-(dimethylamino)ethoxy]-N-(3-methylphenyl)benzamide
CID 86991936
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
N-[2-(2-chlorophenoxy)ethyl]-3,5-dimethylaniline
CID 54796846
3-(2-chlorophenoxy)-N-(3-methoxyphenyl)propanamide
CID 39087786
1-methyl-3-(3-methylphenyl)-1-[(3-methylthiophen-2-yl)methyl]thiourea
CID 9214527
1-[2-(2-chlorophenoxy)ethyl]-3-(4-methylphenyl)thiourea
CID 100749748
5-bromo-N-[2-(2-chlorophenoxy)ethyl]-N-methylthiophene-2-carboxamide
CID 60676187
(2S)-2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylpropanamide
CID 93368333

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea (CID 9241565) is 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N(C)CCOc2ccccc2Cl)c1.
What is the InChIKey of 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea?
The InChIKey is AMFVJKMCEOYDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-13-6-5-7-14(12-13)19-17(22)20(2)10-11-21-16-9-4-3-8-15(16)18/h3-9,12H,10-11H2,1-2H3,(H,19,22).
What are the key properties of 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea?
1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea has a molecular weight of 334.87 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 9241565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).