1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea

C18H20FN3O2S — CID 78591356

IUPAC1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)C(C)Oc2ccc(F)cc2)c1
InChIInChI=1S/C18H20FN3O2S/c1-11-8-12(2)10-15(9-11)20-18(25)22-21-17(23)13(3)24-16-6-4-14(19)5-7-16/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyWITMQFGNUIPUCO-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.23
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea

1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea (PubChem CID 78591356) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
PubChem CID78591356
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=O)C(C)Oc2ccc(F)cc2)c1
InChIInChI=1S/C18H20FN3O2S/c1-11-8-12(2)10-15(9-11)20-18(25)22-21-17(23)13(3)24-16-6-4-14(19)5-7-16/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyWITMQFGNUIPUCO-UHFFFAOYSA-N
XLogP3.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea (CID 78591356) is 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea is Cc1cc(C)cc(NC(=S)NNC(=O)C(C)Oc2ccc(F)cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The InChIKey is WITMQFGNUIPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-11-8-12(2)10-15(9-11)20-18(25)22-21-17(23)13(3)24-16-6-4-14(19)5-7-16/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea has a molecular weight of 361.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea is sourced from PubChem (CID 78591356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).