ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate

C21H25ClN2O2S — CID 100731504

IUPACethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](CC)c2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-5-19(15-8-7-13(3)14(4)11-15)24-21(27)23-16-9-10-18(22)17(12-16)20(25)26-6-2/h7-12,19H,5-6H2,1-4H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyIMAUYZSAJXHZFN-LJQANCHMSA-N
MW404.96 g/mol
LogP5.57
Rot. Bonds6

About ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate

ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate (PubChem CID 100731504) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
PubChem CID100731504
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Nameethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cc(NC(=S)N[C@H](CC)c2ccc(C)c(C)c2)ccc1Cl
InChIInChI=1S/C21H25ClN2O2S/c1-5-19(15-8-7-13(3)14(4)11-15)24-21(27)23-16-9-10-18(22)17(12-16)20(25)26-6-2/h7-12,19H,5-6H2,1-4H3,(H2,23,24,27)/t19-/m1/s1
InChIKeyIMAUYZSAJXHZFN-LJQANCHMSA-N
XLogP5.57
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.96
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]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

ethyl 2-chloro-5-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzoate
CID 100654806
ethyl 2-chloro-4-[[(1R)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735773
ethyl 2-chloro-5-[[(R)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100661155
ethyl 2-chloro-5-(3-methylbutylcarbamothioylamino)benzoate
CID 100609315
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,5-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)propyl]thiourea
CID 133216449
1-[(1R)-1-(3,4-dimethylphenyl)propyl]-3-(3-methylphenyl)thiourea
CID 100730538
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]thiourea
CID 100644151
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
ethyl 2-chloro-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzoate
CID 133215297
1-(3-chloro-4-methoxyphenyl)-3-[1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 133216608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate (CID 100731504) is ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate is CCOC(=O)c1cc(NC(=S)N[C@H](CC)c2ccc(C)c(C)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate?
The InChIKey is IMAUYZSAJXHZFN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-5-19(15-8-7-13(3)14(4)11-15)24-21(27)23-16-9-10-18(22)17(12-16)20(25)26-6-2/h7-12,19H,5-6H2,1-4H3,(H2,23,24,27)/t19-/m1/s1.
What are the key properties of ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate?
ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate has a molecular weight of 404.96 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(1R)-1-(3,4-dimethylphenyl)propyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100731504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).