1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea

C12H16FN3O2S — CID 17373324

IUPAC1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
SMILESCCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2S/c1-3-14-12(19)16-15-11(17)8(2)18-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyMYJADYGVMQPGNW-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.11
Rot. Bonds4

About 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea

1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea (PubChem CID 17373324) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
PubChem CID17373324
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
SMILESCCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1
InChIInChI=1S/C12H16FN3O2S/c1-3-14-12(19)16-15-11(17)8(2)18-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKeyMYJADYGVMQPGNW-UHFFFAOYSA-N
XLogP1.11
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.11
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-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
CID 40633643
1-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 8769944
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
2-(4-fluorophenoxy)-N-propylpropanamide
CID 21366860
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
2-(4-acetylphenoxy)-N'-[2-(4-fluorophenoxy)propanoyl]propanehydrazide
CID 24554519
N'-[2-(4-fluorophenoxy)propanoyl]-3,3-dimethylbutanehydrazide
CID 46656768
2-(4-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195832

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea (CID 17373324) is 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea is CCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
The InChIKey is MYJADYGVMQPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-3-14-12(19)16-15-11(17)8(2)18-10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea?
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea has a molecular weight of 285.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea is sourced from PubChem (CID 17373324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).