3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea

C16H16ClFN2OS — CID 8768378

IUPAC3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
SMILESCN(CCOc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2OS/c1-20(9-10-21-13-5-3-2-4-6-13)16(22)19-12-7-8-15(18)14(17)11-12/h2-8,11H,9-10H2,1H3,(H,19,22)
InChIKeyVTQNFTSIVYSYLR-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.19
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea

3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea (PubChem CID 8768378) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
PubChem CID8768378
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
SMILESCN(CCOc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H16ClFN2OS/c1-20(9-10-21-13-5-3-2-4-6-13)16(22)19-12-7-8-15(18)14(17)11-12/h2-8,11H,9-10H2,1H3,(H,19,22)
InChIKeyVTQNFTSIVYSYLR-UHFFFAOYSA-N
XLogP4.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
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

3-chloro-4-fluoro-N-(2-phenoxyethyl)aniline
CID 39365277
1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 9241556
N-(3-chloro-4-fluorophenyl)-2-phenoxyacetamide
CID 924892
1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 9241386
3-chloro-4-fluoro-N-(4-phenoxybutyl)aniline
CID 82095796
N-(3-chloro-4-fluorophenyl)-2-[4-(2-phenoxyethoxy)anilino]acetamide
CID 54822742
1-[2-(2-chlorophenoxy)ethyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 9241565
3-benzyl-1-[2-(3-chlorophenoxy)ethyl]-1-methylthiourea
CID 9239672
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
N-(3,4-difluorophenyl)-2-[methyl(2-phenoxyethyl)amino]propanamide
CID 24506649
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)thiourea
CID 9095606
3-(3,4-dichlorophenyl)-1-(2-hydroxy-2-phenylethyl)-1-methylthiourea
CID 23990302

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea (CID 8768378) is 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea is CN(CCOc1ccccc1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea?
The InChIKey is VTQNFTSIVYSYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-20(9-10-21-13-5-3-2-4-6-13)16(22)19-12-7-8-15(18)14(17)11-12/h2-8,11H,9-10H2,1H3,(H,19,22).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea?
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea has a molecular weight of 338.84 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea is sourced from PubChem (CID 8768378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).