methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate

C17H19NO2S — CID 43730494

IUPACmethyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(SC)cc2)c(C)c1
InChIInChI=1S/C17H19NO2S/c1-12-10-14(17(19)20-2)6-9-16(12)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3
InChIKeyCCVWTHVRAYBNNK-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate

methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate (PubChem CID 43730494) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
PubChem CID43730494
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2ccc(SC)cc2)c(C)c1
InChIInChI=1S/C17H19NO2S/c1-12-10-14(17(19)20-2)6-9-16(12)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3
InChIKeyCCVWTHVRAYBNNK-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
methyl 4-[(4-fluoro-3-methylphenyl)methylamino]-3-methylbenzoate
CID 62121107
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695
methyl 3-amino-4-[(4-fluorophenyl)methylamino]benzoate
CID 46344411
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
methyl 4-[(5-ethylthiophen-2-yl)methylamino]-3-methylbenzoate
CID 62347155
methyl 4-[(5-chlorothiophen-2-yl)methylamino]-3-methylbenzoate
CID 43730493

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate?
The IUPAC name of methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate (CID 43730494) is methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate is COC(=O)c1ccc(NCc2ccc(SC)cc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate?
The InChIKey is CCVWTHVRAYBNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-10-14(17(19)20-2)6-9-16(12)18-11-13-4-7-15(21-3)8-5-13/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate?
methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate has a molecular weight of 301.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[(4-methylsulfanylphenyl)methylamino]benzoate is sourced from PubChem (CID 43730494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).