1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea

C17H18FN3O2S — CID 9468541

IUPAC1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccc(OCCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O2S/c1-12-6-8-13(9-7-12)23-11-10-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyMYSKKABEHBUVPF-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.92
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea

1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea (PubChem CID 9468541) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
PubChem CID9468541
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea
SMILESCc1ccc(OCCC(=O)NNC(=S)Nc2ccccc2F)cc1
InChIInChI=1S/C17H18FN3O2S/c1-12-6-8-13(9-7-12)23-11-10-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyMYSKKABEHBUVPF-UHFFFAOYSA-N
XLogP2.92
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468701
N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-(4-methylphenoxy)propanehydrazide
CID 7969751
3-(4-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 38765188
N-(2-fluorophenyl)-3-(3-methylphenoxy)propanamide
CID 9413689
1-(2-fluorophenyl)-3-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 9468599
N'-[3-(4-methylphenoxy)propanoyl]benzohydrazide
CID 7969097
1-[[2-(3-fluorophenoxy)acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468538
methyl 2-[4-(4-methylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188564
N'-[3-(3,5-dimethylphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 134060211
1-[3-(2,5-dimethylphenoxy)propanoylamino]-3-(2,3-dimethylphenyl)thiourea
CID 7923396
N-(2-fluoro-4-methylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31893094
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea (CID 9468541) is 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea is Cc1ccc(OCCC(=O)NNC(=S)Nc2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea?
The InChIKey is MYSKKABEHBUVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-12-6-8-13(9-7-12)23-11-10-16(22)20-21-17(24)19-15-5-3-2-4-14(15)18/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea?
1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea has a molecular weight of 347.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[3-(4-methylphenoxy)propanoylamino]thiourea is sourced from PubChem (CID 9468541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).