1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

C15H17FN4O2S — CID 8635666

IUPAC1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1noc(C)c1CCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O2S/c1-9-13(10(2)22-20-9)7-8-14(21)18-19-15(23)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,23)
InChIKeyXSBGFIMUUSYHCB-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.38
Rot. Bonds4

About 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea

1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 8635666) has the molecular formula C15H17FN4O2S and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
PubChem CID8635666
Molecular FormulaC15H17FN4O2S
Molecular Weight336.39 g/mol
Exact Mass336.11
IUPAC Name1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1noc(C)c1CCC(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C15H17FN4O2S/c1-9-13(10(2)22-20-9)7-8-14(21)18-19-15(23)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,23)
InChIKeyXSBGFIMUUSYHCB-UHFFFAOYSA-N
XLogP2.38
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.38
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

3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 8623625
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 61221265
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-fluorobenzohydrazide
CID 8624261
1-(4-fluorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9427864
N-(4-chlorophenyl)-2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]benzamide
CID 55467217
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 47935438
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]propanamide
CID 111110980
1-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469366
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009413
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(6-propan-2-yloxy-3-pyridinyl)propanamide
CID 75461759
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
N-(2,6-dichlorophenyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 110651196

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (CID 8635666) is 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is Cc1noc(C)c1CCC(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is XSBGFIMUUSYHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2S/c1-9-13(10(2)22-20-9)7-8-14(21)18-19-15(23)17-12-5-3-11(16)4-6-12/h3-6H,7-8H2,1-2H3,(H,18,21)(H2,17,19,23).
What are the key properties of 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 336.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 8635666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).