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

C16H16FN3O2S — CID 968555

IUPAC1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(OCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FN3O2S/c1-11-2-8-14(9-3-11)22-10-15(21)19-20-16(23)18-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyUEYKVXBFCAYMMJ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.53
Rot. Bonds4

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

1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea (PubChem CID 968555) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
PubChem CID968555
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
SMILESCc1ccc(OCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FN3O2S/c1-11-2-8-14(9-3-11)22-10-15(21)19-20-16(23)18-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23)
InChIKeyUEYKVXBFCAYMMJ-UHFFFAOYSA-N
XLogP2.53
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.53
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-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
2-(4-fluorophenoxy)-N-(4-hydroxyphenyl)acetamide
CID 9323790
2-[4-[2-(4-hydroxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methylphenyl)acetamide
CID 71095079
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea (CID 968555) is 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea is Cc1ccc(OCC(=O)NNC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea?
The InChIKey is UEYKVXBFCAYMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-11-2-8-14(9-3-11)22-10-15(21)19-20-16(23)18-13-6-4-12(17)5-7-13/h2-9H,10H2,1H3,(H,19,21)(H2,18,20,23).
What are the key properties of 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea?
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea has a molecular weight of 333.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 968555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).