1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea

C18H22N2O3S — CID 100750376

IUPAC1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-13(12-23-15-7-5-4-6-8-15)19-18(24)20-14-9-10-16(21-2)17(11-14)22-3/h4-11,13H,12H2,1-3H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyZIYYWFOPJGAMIA-ZDUSSCGKSA-N
MW346.45 g/mol
LogP3.46
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea

1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea (PubChem CID 100750376) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
PubChem CID100750376
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
SMILESCOc1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1OC
InChIInChI=1S/C18H22N2O3S/c1-13(12-23-15-7-5-4-6-8-15)19-18(24)20-14-9-10-16(21-2)17(11-14)22-3/h4-11,13H,12H2,1-3H3,(H2,19,20,24)/t13-/m0/s1
InChIKeyZIYYWFOPJGAMIA-ZDUSSCGKSA-N
XLogP3.46
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579748
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea (CID 100750376) is 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea is COc1ccc(NC(=S)N[C@@H](C)COc2ccccc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
The InChIKey is ZIYYWFOPJGAMIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13(12-23-15-7-5-4-6-8-15)19-18(24)20-14-9-10-16(21-2)17(11-14)22-3/h4-11,13H,12H2,1-3H3,(H2,19,20,24)/t13-/m0/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea has a molecular weight of 346.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea is sourced from PubChem (CID 100750376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).