methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

C19H21ClN2O4S — CID 100580225

IUPACmethyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)COc2ccc(OC)cc2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-12(11-26-15-7-5-14(24-2)6-8-15)21-19(27)22-17-10-13(18(23)25-3)4-9-16(17)20/h4-10,12H,11H2,1-3H3,(H2,21,22,27)/t12-/m1/s1
InChIKeyCEHOYPBEXYOGLE-GFCCVEGCSA-N
MW408.91 g/mol
LogP3.89
Rot. Bonds7

About methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (PubChem CID 100580225) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
PubChem CID100580225
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Namemethyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)COc2ccc(OC)cc2)c1
InChIInChI=1S/C19H21ClN2O4S/c1-12(11-26-15-7-5-14(24-2)6-8-15)21-19(27)22-17-10-13(18(23)25-3)4-9-16(17)20/h4-10,12H,11H2,1-3H3,(H2,21,22,27)/t12-/m1/s1
InChIKeyCEHOYPBEXYOGLE-GFCCVEGCSA-N
XLogP3.89
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
ethyl 2-chloro-5-[[(2S)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100580396
1-(3,5-dimethylphenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196938
methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
1-(4-chlorophenyl)-3-[1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 133196943
methyl 4-chloro-3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646448
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-(4-bromo-3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580130
methyl 4-chloro-3-[[(1S)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646435
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
methyl 4-chloro-3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729839

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate (CID 100580225) is methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@H](C)COc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
The InChIKey is CEHOYPBEXYOGLE-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-12(11-26-15-7-5-14(24-2)6-8-15)21-19(27)22-17-10-13(18(23)25-3)4-9-16(17)20/h4-10,12H,11H2,1-3H3,(H2,21,22,27)/t12-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate has a molecular weight of 408.91 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(2R)-1-(4-methoxyphenoxy)propan-2-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100580225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).