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

C19H21ClN2O2S — CID 100729839

IUPACmethyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-11-5-6-14(9-12(11)2)13(3)21-19(25)22-17-10-15(18(23)24-4)7-8-16(17)20/h5-10,13H,1-4H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyOZGIWFFWAGEXCX-ZDUSSCGKSA-N
MW376.91 g/mol
LogP4.79
Rot. Bonds4

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

methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate (PubChem CID 100729839) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
PubChem CID100729839
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Namemethyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H21ClN2O2S/c1-11-5-6-14(9-12(11)2)13(3)21-19(25)22-17-10-15(18(23)24-4)7-8-16(17)20/h5-10,13H,1-4H3,(H2,21,22,25)/t13-/m0/s1
InChIKeyOZGIWFFWAGEXCX-ZDUSSCGKSA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate 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 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
methyl 4-chloro-3-[1-(4-methoxyphenyl)ethylcarbamothioylamino]benzoate
CID 133215247
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-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
methyl 3-(2,4-dimethylpentan-3-ylcarbamothioylamino)-4-methylbenzoate
CID 100594655
methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580225
ethyl 3-[1-(3,4-diethoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 133216979

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate (CID 100729839) is methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccc(C)c(C)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
The InChIKey is OZGIWFFWAGEXCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-11-5-6-14(9-12(11)2)13(3)21-19(25)22-17-10-15(18(23)24-4)7-8-16(17)20/h5-10,13H,1-4H3,(H2,21,22,25)/t13-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate has a molecular weight of 376.91 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100729839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).