methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate

C19H22N2O2S — CID 100729887

IUPACmethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H22N2O2S/c1-12-8-9-15(10-13(12)2)14(3)20-19(24)21-17-7-5-6-16(11-17)18(22)23-4/h5-11,14H,1-4H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyNKMLPCOETPGHRU-AWEZNQCLSA-N
MW342.46 g/mol
LogP4.14
Rot. Bonds4

About methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate

methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100729887) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100729887
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H22N2O2S/c1-12-8-9-15(10-13(12)2)14(3)20-19(24)21-17-7-5-6-16(11-17)18(22)23-4/h5-11,14H,1-4H3,(H2,20,21,24)/t14-/m0/s1
InChIKeyNKMLPCOETPGHRU-AWEZNQCLSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 7842356
methyl 3-[(3-fluoro-4-methylphenyl)carbamothioylamino]benzoate
CID 46627843
methyl 3-[[(1S)-1-(3,4-dimethoxyphenyl)propyl]carbamothioylamino]benzoate
CID 100734186

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate (CID 100729887) is methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is NKMLPCOETPGHRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-8-9-15(10-13(12)2)14(3)20-19(24)21-17-7-5-6-16(11-17)18(22)23-4/h5-11,14H,1-4H3,(H2,20,21,24)/t14-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 342.46 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100729887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).