1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea

C17H18F2N2O2S — CID 3838049

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O2S/c1-2-22-15-6-4-3-5-14(15)21-17(24)20-11-12-7-9-13(10-8-12)23-16(18)19/h3-10,16H,2,11H2,1H3,(H2,20,21,24)
InChIKeyASMBSVUPRLRUPX-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.17
Rot. Bonds7

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 3838049) has the molecular formula C17H18F2N2O2S and a molecular weight of 352.41 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID3838049
Molecular FormulaC17H18F2N2O2S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H18F2N2O2S/c1-2-22-15-6-4-3-5-14(15)21-17(24)20-11-12-7-9-13(10-8-12)23-16(18)19/h3-10,16H,2,11H2,1H3,(H2,20,21,24)
InChIKeyASMBSVUPRLRUPX-UHFFFAOYSA-N
XLogP4.17
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.17
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-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-(2-ethoxyphenyl)-3-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]thiourea
CID 100749072
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
N'-(2-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 2273905
2-ethoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911235
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-[2-(4-ethoxyphenoxy)phenyl]-3-ethylthiourea
CID 2084266
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(2-ethoxyphenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571887

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea (CID 3838049) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is ASMBSVUPRLRUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2S/c1-2-22-15-6-4-3-5-14(15)21-17(24)20-11-12-7-9-13(10-8-12)23-16(18)19/h3-10,16H,2,11H2,1H3,(H2,20,21,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 352.41 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 3838049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).