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

C20H24N2O2S — CID 100729629

IUPACmethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H24N2O2S/c1-12-6-8-16(10-14(12)3)15(4)21-20(25)22-18-11-17(19(23)24-5)9-7-13(18)2/h6-11,15H,1-5H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyQZPCNKDDRDBWLK-HNNXBMFYSA-N
MW356.49 g/mol
LogP4.45
Rot. Bonds4

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

methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100729629) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
PubChem CID100729629
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Namemethyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H24N2O2S/c1-12-6-8-16(10-14(12)3)15(4)21-20(25)22-18-11-17(19(23)24-5)9-7-13(18)2/h6-11,15H,1-5H3,(H2,21,22,25)/t15-/m0/s1
InChIKeyQZPCNKDDRDBWLK-HNNXBMFYSA-N
XLogP4.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 4-methyl-3-[[(2S)-pentan-2-yl]carbamothioylamino]benzoate
CID 100609710
methyl 4-methyl-3-(pentan-2-ylcarbamothioylamino)benzoate
CID 133184077
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
methyl 4-chloro-3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646435
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 4-methyl-3-(propan-2-ylcarbamoylamino)benzoate
CID 47173546

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate (CID 100729629) is methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(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]-4-methylbenzoate?
The InChIKey is QZPCNKDDRDBWLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-12-6-8-16(10-14(12)3)15(4)21-20(25)22-18-11-17(19(23)24-5)9-7-13(18)2/h6-11,15H,1-5H3,(H2,21,22,25)/t15-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate?
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate has a molecular weight of 356.49 g/mol, XLogP of 4.45, 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]-4-methylbenzoate is sourced from PubChem (CID 100729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).