1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea

C12H15F2N3O2S — CID 40633643

IUPAC1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-3-15-12(20)17-16-11(18)7(2)19-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,18)(H2,15,17,20)/t7-/m1/s1
InChIKeyJZKIFFMVIFWPAI-SSDOTTSWSA-N
MW303.33 g/mol
LogP1.25
Rot. Bonds4

About 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea

1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea (PubChem CID 40633643) has the molecular formula C12H15F2N3O2S and a molecular weight of 303.33 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
PubChem CID40633643
Molecular FormulaC12H15F2N3O2S
Molecular Weight303.33 g/mol
Exact Mass303.09
IUPAC Name1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F
InChIInChI=1S/C12H15F2N3O2S/c1-3-15-12(20)17-16-11(18)7(2)19-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,18)(H2,15,17,20)/t7-/m1/s1
InChIKeyJZKIFFMVIFWPAI-SSDOTTSWSA-N
XLogP1.25
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.25
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-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2209428
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
N-ethyl-2-(5-fluoro-2-methylphenoxy)propanamide
CID 102990501
(2S)-2-(2,4-difluorophenoxy)propanoic acid
CID 7268787
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8767826
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
2-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]benzamide
CID 42561609

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea?
The IUPAC name of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea (CID 40633643) is 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea is CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F.
What is the InChIKey of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea?
The InChIKey is JZKIFFMVIFWPAI-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15F2N3O2S/c1-3-15-12(20)17-16-11(18)7(2)19-10-5-4-8(13)6-9(10)14/h4-7H,3H2,1-2H3,(H,16,18)(H2,15,17,20)/t7-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea?
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea has a molecular weight of 303.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea is sourced from PubChem (CID 40633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).