methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate

C18H20N2O3S — CID 100750665

IUPACmethyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccccc2)c1
InChIInChI=1S/C18H20N2O3S/c1-13(12-23-16-9-4-3-5-10-16)19-18(24)20-15-8-6-7-14(11-15)17(21)22-2/h3-11,13H,12H2,1-2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyIUXJGDDBLLHDCZ-CYBMUJFWSA-N
MW344.44 g/mol
LogP3.23
Rot. Bonds6

About methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate

methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate (PubChem CID 100750665) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
PubChem CID100750665
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccccc2)c1
InChIInChI=1S/C18H20N2O3S/c1-13(12-23-16-9-4-3-5-10-16)19-18(24)20-15-8-6-7-14(11-15)17(21)22-2/h3-11,13H,12H2,1-2H3,(H2,19,20,24)/t13-/m1/s1
InChIKeyIUXJGDDBLLHDCZ-CYBMUJFWSA-N
XLogP3.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.23
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

methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
methyl 3-[[(2R)-4-methyl-4-phenylpentan-2-yl]carbamothioylamino]benzoate
CID 100714162
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(3-methoxyphenyl)-3-(1-phenoxypropan-2-yl)urea
CID 133204314
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate (CID 100750665) is methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@H](C)COc2ccccc2)c1.
What is the InChIKey of methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate?
The InChIKey is IUXJGDDBLLHDCZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(12-23-16-9-4-3-5-10-16)19-18(24)20-15-8-6-7-14(11-15)17(21)22-2/h3-11,13H,12H2,1-2H3,(H2,19,20,24)/t13-/m1/s1.
What are the key properties of methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate?
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate has a molecular weight of 344.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100750665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).