1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea

C17H17ClFN3O2S — CID 9469661

IUPAC1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1OCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3O2S/c1-10-7-12(18)8-11(2)16(10)24-9-15(23)21-22-17(25)20-14-5-3-13(19)4-6-14/h3-8H,9H2,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyRLNLSJXLKGYJCT-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.49
Rot. Bonds4

About 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9469661) has the molecular formula C17H17ClFN3O2S and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9469661
Molecular FormulaC17H17ClFN3O2S
Molecular Weight381.86 g/mol
Exact Mass381.07
IUPAC Name1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1OCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H17ClFN3O2S/c1-10-7-12(18)8-11(2)16(10)24-9-15(23)21-22-17(25)20-14-5-3-13(19)4-6-14/h3-8H,9H2,1-2H3,(H,21,23)(H2,20,22,25)
InChIKeyRLNLSJXLKGYJCT-UHFFFAOYSA-N
XLogP3.49
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.49
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-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
2-(4-amino-2,6-dimethylphenoxy)-N-(4-fluorophenyl)acetamide
CID 63692768
1-(4-fluorophenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 730484
1-[(4-fluorophenyl)methyl]-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]thiourea
CID 8942130
2-(4-chloro-2,6-dimethylphenoxy)-N-(3-chloro-4-methylphenyl)acetamide
CID 7900401
2-(2,6-dimethylphenoxy)-N-(4-fluorophenyl)acetamide
CID 776559
1-(4-fluorophenyl)-3-[(2-naphthalen-2-yloxyacetyl)amino]thiourea
CID 3490888
1-[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
CID 8655021
2-(4-chloro-2,6-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 9212730

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea (CID 9469661) is 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea is Cc1cc(Cl)cc(C)c1OCC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is RLNLSJXLKGYJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S/c1-10-7-12(18)8-11(2)16(10)24-9-15(23)21-22-17(25)20-14-5-3-13(19)4-6-14/h3-8H,9H2,1-2H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 381.86 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).