1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea

C13H15F2N3O2S — CID 17373407

IUPAC1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3O2S/c1-3-6-16-13(21)18-17-12(19)8(2)20-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H2,16,18,21)
InChIKeyHRBNAGPLQWKYGQ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.41
Rot. Bonds5

About 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea

1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea (PubChem CID 17373407) has the molecular formula C13H15F2N3O2S and a molecular weight of 315.35 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
PubChem CID17373407
Molecular FormulaC13H15F2N3O2S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1F
InChIInChI=1S/C13H15F2N3O2S/c1-3-6-16-13(21)18-17-12(19)8(2)20-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H2,16,18,21)
InChIKeyHRBNAGPLQWKYGQ-UHFFFAOYSA-N
XLogP1.41
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea
CID 27509995
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17371318
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2209428
2-(4-fluoro-2-sulfamoylphenoxy)-N-prop-2-enylpropanamide
CID 82915467
2-(5-fluoro-2-nitrophenoxy)-N-prop-2-enylpropanamide
CID 78913287
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
2-(2-fluoro-5-methylphenoxy)-N-prop-2-enylpropanamide
CID 64853364
2-[[(2S)-2-(2-bromo-4-fluorophenoxy)propanoyl]amino]-N-prop-2-enylbenzamide
CID 38932839
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea (CID 17373407) is 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)C(C)Oc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The InChIKey is HRBNAGPLQWKYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O2S/c1-3-6-16-13(21)18-17-12(19)8(2)20-11-5-4-9(14)7-10(11)15/h3-5,7-8H,1,6H2,2H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea has a molecular weight of 315.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 17373407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).