1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea

C16H16F2N2OS — CID 9241386

IUPAC1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(CCOc1ccc(F)cc1)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H16F2N2OS/c1-20(10-11-21-13-8-6-12(17)7-9-13)16(22)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyGGHJZTSZVPPGIR-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.67
Rot. Bonds5

About 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea

1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea (PubChem CID 9241386) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
PubChem CID9241386
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCN(CCOc1ccc(F)cc1)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H16F2N2OS/c1-20(10-11-21-13-8-6-12(17)7-9-13)16(22)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,22)
InChIKeyGGHJZTSZVPPGIR-UHFFFAOYSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.67
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-(4-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 38765188
3-cyclohexyl-1-[2-(4-fluorophenoxy)ethyl]-1-methylthiourea
CID 9241354
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(2-phenoxyethyl)thiourea
CID 8768378
3-(2-fluorophenyl)-1-methyl-1-(3-phenoxypropyl)urea
CID 86980273
phenyl N-[2-(4-fluorophenoxy)ethyl]-N-methylcarbamate
CID 60676113
1-(2-fluorophenyl)-3-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]thiourea
CID 100669243
1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
CID 9468541
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 8565189
N-[2-[2-(4-fluorophenoxy)ethoxy]phenyl]acetamide
CID 7506171
(2R)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 54995498
2-(2-aminoethoxy)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 79473071

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea (CID 9241386) is 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea is CN(CCOc1ccc(F)cc1)C(=S)Nc1ccccc1F.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea?
The InChIKey is GGHJZTSZVPPGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c1-20(10-11-21-13-8-6-12(17)7-9-13)16(22)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,19,22).
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea?
1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea has a molecular weight of 322.38 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 9241386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).