1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea

C17H18F2N2O2S — CID 2205575

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1cc(C)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O2S/c1-3-22-14-7-5-4-6-12(14)20-17(24)21-13-10-11(2)8-9-15(13)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24)
InChIKeyMSFZXLVBBWUJIY-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.80
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 2205575) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID2205575
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1cc(C)ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O2S/c1-3-22-14-7-5-4-6-12(14)20-17(24)21-13-10-11(2)8-9-15(13)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24)
InChIKeyMSFZXLVBBWUJIY-UHFFFAOYSA-N
XLogP4.80
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213
N-[2-(difluoromethoxy)phenyl]-2-(2-ethoxyanilino)acetamide
CID 9102233
1-[(1S)-1-(2,4-dimethylphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100732266
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-(3,5-difluorophenyl)-3-(2-ethoxyphenyl)thiourea
CID 53488862
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445961
N-[2-(difluoromethoxy)phenyl]-2-(2-ethoxyphenoxy)acetamide
CID 7941491
N-[2-(difluoromethoxy)phenyl]-2-ethoxybenzamide
CID 17394090

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea (CID 2205575) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)Nc1cc(C)ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is MSFZXLVBBWUJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c1-3-22-14-7-5-4-6-12(14)20-17(24)21-13-10-11(2)8-9-15(13)23-16(18)19/h4-10,16H,3H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 352.41 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 2205575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).