1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea

C13H18F2N2O2S — CID 115570269

IUPAC1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H18F2N2O2S/c1-2-18-9-5-8-16-13(20)17-10-6-3-4-7-11(10)19-12(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,16,17,20)
InChIKeyKDGCEWLGKVYTBI-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.00
Rot. Bonds8

About 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea

1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 115570269) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
PubChem CID115570269
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H18F2N2O2S/c1-2-18-9-5-8-16-13(20)17-10-6-3-4-7-11(10)19-12(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,16,17,20)
InChIKeyKDGCEWLGKVYTBI-UHFFFAOYSA-N
XLogP3.00
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 113218424
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-(3-ethoxypropyl)-3-(2,3,4-trifluorophenyl)thiourea
CID 115570464
1-(2-chloro-5-fluorophenyl)-3-(3-ethoxypropyl)thiourea
CID 113231125
1-(3-ethoxypropyl)-3-isoquinolin-5-ylthiourea
CID 51558605
1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea (CID 115570269) is 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is KDGCEWLGKVYTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-2-18-9-5-8-16-13(20)17-10-6-3-4-7-11(10)19-12(14)15/h3-4,6-7,12H,2,5,8-9H2,1H3,(H2,16,17,20).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea?
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 304.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 115570269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).