methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate

C16H16N2O2S — CID 971999

IUPACmethyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O2S/c1-11-13(15(19)20-2)9-6-10-14(11)18-16(21)17-12-7-4-3-5-8-12/h3-10H,1-2H3,(H2,17,18,21)
InChIKeyYVTYUDQJUXMFDG-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.59
Rot. Bonds3

About methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate

methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate (PubChem CID 971999) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
PubChem CID971999
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-methyl-3-(phenylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O2S/c1-11-13(15(19)20-2)9-6-10-14(11)18-16(21)17-12-7-4-3-5-8-12/h3-10H,1-2H3,(H2,17,18,21)
InChIKeyYVTYUDQJUXMFDG-UHFFFAOYSA-N
XLogP3.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.59
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 2-methyl-3-[[(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 133215791
methyl 2-methyl-3-[[(1S)-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100745114
N-[2-methyl-3-(phenylcarbamothioylamino)phenyl]cyclopropanecarboxamide
CID 46761188
methyl 5-[[3-methoxycarbonyl-4-(phenylcarbamothioylamino)phenyl]diselanyl]-2-(phenylcarbamothioylamino)benzoate
CID 171447869
N,N-dimethyl-2-(phenylcarbamothioylamino)benzamide
CID 4942406
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-[(4-ethoxyphenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100629493
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 2-methyl-3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2980681
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
methyl 2-methyl-3-[[(2R)-1-(4-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100708421

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate (CID 971999) is methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)Nc2ccccc2)c1C.
What is the InChIKey of methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate?
The InChIKey is YVTYUDQJUXMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-13(15(19)20-2)9-6-10-14(11)18-16(21)17-12-7-4-3-5-8-12/h3-10H,1-2H3,(H2,17,18,21).
What are the key properties of methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate?
methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate has a molecular weight of 300.38 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(phenylcarbamothioylamino)benzoate is sourced from PubChem (CID 971999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).