methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate

C20H24N2O4S — CID 100734186

IUPACmethyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N2O4S/c1-5-16(13-9-10-17(24-2)18(12-13)25-3)22-20(27)21-15-8-6-7-14(11-15)19(23)26-4/h6-12,16H,5H2,1-4H3,(H2,21,22,27)/t16-/m0/s1
InChIKeyFFYZZPAAJMUKQD-INIZCTEOSA-N
MW388.49 g/mol
LogP3.93
Rot. Bonds7

About methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate

methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100734186) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100734186
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
SMILESCC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H24N2O4S/c1-5-16(13-9-10-17(24-2)18(12-13)25-3)22-20(27)21-15-8-6-7-14(11-15)19(23)26-4/h6-12,16H,5H2,1-4H3,(H2,21,22,27)/t16-/m0/s1
InChIKeyFFYZZPAAJMUKQD-INIZCTEOSA-N
XLogP3.93
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-phenylthiourea
CID 99997533
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-fluorophenyl)thiourea
CID 133216611
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 133216626
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]-3-(4-fluorophenyl)thiourea
CID 100733763
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100733980

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate (CID 100734186) is methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate is CC[C@H](NC(=S)Nc1cccc(C(=O)OC)c1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is FFYZZPAAJMUKQD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-5-16(13-9-10-17(24-2)18(12-13)25-3)22-20(27)21-15-8-6-7-14(11-15)19(23)26-4/h6-12,16H,5H2,1-4H3,(H2,21,22,27)/t16-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate?
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 388.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100734186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).