1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea

C11H14FN3O2S — CID 8767721

IUPAC1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1F
InChIInChI=1S/C11H14FN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1
InChIKeyQPVIYUYTUREUSM-ZETCQYMHSA-N
MW271.32 g/mol
LogP0.72
Rot. Bonds3

About 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea

1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea (PubChem CID 8767721) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
PubChem CID8767721
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1F
InChIInChI=1S/C11H14FN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1
InChIKeyQPVIYUYTUREUSM-ZETCQYMHSA-N
XLogP0.72
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.72
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-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931
1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
CID 8679668
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8767826
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8767842
N'-[2-(2-fluorophenoxy)propanoyl]cyclobutanecarbohydrazide
CID 18158775
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
[(2S)-1-[2-[(2S)-2-(2-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9372574
2-(2-fluorophenoxy)-N'-[3-(4-fluorophenyl)propanoyl]propanehydrazide
CID 51195433
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-(2-methoxyphenyl)urea
CID 51980854

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea (CID 8767721) is 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@H](C)Oc1ccccc1F.
What is the InChIKey of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea?
The InChIKey is QPVIYUYTUREUSM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-7(10(16)14-15-11(18)13-2)17-9-6-4-3-5-8(9)12/h3-7H,1-2H3,(H,14,16)(H2,13,15,18)/t7-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea?
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea has a molecular weight of 271.32 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 8767721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).