1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea

C16H15BrFN3O2S — CID 9469334

IUPAC1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15BrFN3O2S/c1-10(23-14-8-2-11(17)3-9-14)15(22)20-21-16(24)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,20,22)(H2,19,21,24)/t10-/m1/s1
InChIKeyRJGMTOHLVFWJIR-SNVBAGLBSA-N
MW412.28 g/mol
LogP3.37
Rot. Bonds4

About 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9469334) has the molecular formula C16H15BrFN3O2S and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9469334
Molecular FormulaC16H15BrFN3O2S
Molecular Weight412.28 g/mol
Exact Mass411.01
IUPAC Name1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESC[C@@H](Oc1ccc(Br)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15BrFN3O2S/c1-10(23-14-8-2-11(17)3-9-14)15(22)20-21-16(24)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,20,22)(H2,19,21,24)/t10-/m1/s1
InChIKeyRJGMTOHLVFWJIR-SNVBAGLBSA-N
XLogP3.37
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 53.37
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

(2R)-2-(4-bromophenoxy)-N-(4-fluorophenyl)propanamide
CID 7815653
N-(4-bromophenyl)-2-(4-fluorophenoxy)propanamide
CID 3305617
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
N'-[(2R)-2-(4-bromophenoxy)propanoyl]-4-fluorobenzohydrazide
CID 9340444
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9368009
(2R)-N'-[2-(4-bromophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 7964947
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
(2R)-N-(4-acetamidophenyl)-2-(4-bromophenoxy)propanamide
CID 7731961
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea (CID 9469334) is 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea is C[C@@H](Oc1ccc(Br)cc1)C(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is RJGMTOHLVFWJIR-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15BrFN3O2S/c1-10(23-14-8-2-11(17)3-9-14)15(22)20-21-16(24)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,20,22)(H2,19,21,24)/t10-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 412.28 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).