methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate

C17H17ClN2O2S — CID 100583476

IUPACmethyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C17H17ClN2O2S/c1-11(12-6-4-3-5-7-12)19-17(23)20-15-10-13(16(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyPUUCVLPDGNJPII-NSHDSACASA-N
MW348.86 g/mol
LogP4.17
Rot. Bonds4

About methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate (PubChem CID 100583476) has the molecular formula C17H17ClN2O2S and a molecular weight of 348.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
PubChem CID100583476
Molecular FormulaC17H17ClN2O2S
Molecular Weight348.86 g/mol
Exact Mass348.07
IUPAC Namemethyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C17H17ClN2O2S/c1-11(12-6-4-3-5-7-12)19-17(23)20-15-10-13(16(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyPUUCVLPDGNJPII-NSHDSACASA-N
XLogP4.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 54.17
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 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-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839
methyl 4-chloro-3-[[(R)-(2-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100658976
methyl 4-chloro-3-[1-(4-pyrrolidin-1-ylphenyl)ethylcarbamothioylamino]benzoate
CID 133216231
methyl 4-chloro-3-[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]carbamothioylamino]benzoate
CID 100764144
methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
CID 109020176
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]-4-methylbenzoate
CID 100729629
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580225
1-(5-chloro-2,4-dimethoxyphenyl)-3-(1-phenylethyl)thiourea
CID 19676061

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate (CID 100583476) is methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate?
The InChIKey is PUUCVLPDGNJPII-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2O2S/c1-11(12-6-4-3-5-7-12)19-17(23)20-15-10-13(16(21)22-2)8-9-14(15)18/h3-11H,1-2H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate has a molecular weight of 348.86 g/mol, XLogP of 4.17, 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-phenylethyl]carbamothioylamino]benzoate is sourced from PubChem (CID 100583476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).