1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea

C20H24N2O3S — CID 100580489

IUPAC1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](C)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-4-13-24-18-7-5-16(6-8-18)22-20(26)21-15(2)14-25-19-11-9-17(23-3)10-12-19/h4-12,15H,1,13-14H2,2-3H3,(H2,21,22,26)/t15-/m1/s1
InChIKeyAONOESSFYSHFLU-OAHLLOKOSA-N
MW372.49 g/mol
LogP4.01
Rot. Bonds9

About 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100580489) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100580489
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)N[C@H](C)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H24N2O3S/c1-4-13-24-18-7-5-16(6-8-18)22-20(26)21-15(2)14-25-19-11-9-17(23-3)10-12-19/h4-12,15H,1,13-14H2,2-3H3,(H2,21,22,26)/t15-/m1/s1
InChIKeyAONOESSFYSHFLU-OAHLLOKOSA-N
XLogP4.01
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-[4-(cyanomethyl)phenyl]-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579870
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100580772
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100580489) is 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)N[C@H](C)COc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is AONOESSFYSHFLU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-13-24-18-7-5-16(6-8-18)22-20(26)21-15(2)14-25-19-11-9-17(23-3)10-12-19/h4-12,15H,1,13-14H2,2-3H3,(H2,21,22,26)/t15-/m1/s1.
What are the key properties of 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 372.49 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100580489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).