1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H19F2N3O3S — CID 2204781

IUPAC1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H](Oc1ccc(F)cc1F)C(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H19F2N3O3S/c1-9(23-13-5-4-10(16)7-12(13)17)14(21)19-20-15(24)18-8-11-3-2-6-22-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,21)(H2,18,20,24)/t9-,11-/m1/s1
InChIKeyWJKOSFMUFKSVNQ-MWLCHTKSSA-N
MW359.40 g/mol
LogP1.41
Rot. Bonds5

About 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 2204781) has the molecular formula C15H19F2N3O3S and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID2204781
Molecular FormulaC15H19F2N3O3S
Molecular Weight359.40 g/mol
Exact Mass359.11
IUPAC Name1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESC[C@@H](Oc1ccc(F)cc1F)C(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H19F2N3O3S/c1-9(23-13-5-4-10(16)7-12(13)17)14(21)19-20-15(24)18-8-11-3-2-6-22-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,21)(H2,18,20,24)/t9-,11-/m1/s1
InChIKeyWJKOSFMUFKSVNQ-MWLCHTKSSA-N
XLogP1.41
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
CID 40633643
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769566
1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
CID 42561445
1-[(2S)-1-(2,4-difluorophenoxy)propan-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 94594290
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864
(2R)-2-(2-chloro-4-fluorophenoxy)-N-[2-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 96533309
(2R)-2-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
(2S)-2-(2,3-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42561363
2-(2,3-dichlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17249245

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 2204781) is 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is C[C@@H](Oc1ccc(F)cc1F)C(=O)NNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is WJKOSFMUFKSVNQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H19F2N3O3S/c1-9(23-13-5-4-10(16)7-12(13)17)14(21)19-20-15(24)18-8-11-3-2-6-22-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,19,21)(H2,18,20,24)/t9-,11-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 359.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 2204781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).