ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate

C12H15NO2S2 — CID 5093207

IUPACethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=S)SC)cc1
InChIInChI=1S/C12H15NO2S2/c1-3-15-11(14)10-6-4-9(5-7-10)8-13-12(16)17-2/h4-7H,3,8H2,1-2H3,(H,13,16)
InChIKeyYDARWYPAZIMQRT-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate

ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate (PubChem CID 5093207) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
PubChem CID5093207
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Nameethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate
SMILESCCOC(=O)c1ccc(CNC(=S)SC)cc1
InChIInChI=1S/C12H15NO2S2/c1-3-15-11(14)10-6-4-9(5-7-10)8-13-12(16)17-2/h4-7H,3,8H2,1-2H3,(H,13,16)
InChIKeyYDARWYPAZIMQRT-UHFFFAOYSA-N
XLogP2.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(4-methylphenyl)methylamino]methyl]benzoate
CID 5019647
ethyl 4-[(4-aminopentanoylamino)methyl]benzoate
CID 120561148
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
ethyl 4-[(4-aminobutanoylamino)methyl]benzoate
CID 119302074
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
ethyl 4-[(pyridin-4-ylcarbamoylamino)methyl]benzoate
CID 108892768
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861
ethyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 13302179
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
ethyl 4-[[(4-ethoxycarbonyloxyphenyl)carbamoylamino]methyl]benzoate
CID 108865745
ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane
CID 142234856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate?
The IUPAC name of ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate (CID 5093207) is ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate.
What is the SMILES notation for ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate?
The canonical SMILES for ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate is CCOC(=O)c1ccc(CNC(=S)SC)cc1.
What is the InChIKey of ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate?
The InChIKey is YDARWYPAZIMQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-3-15-11(14)10-6-4-9(5-7-10)8-13-12(16)17-2/h4-7H,3,8H2,1-2H3,(H,13,16).
What are the key properties of ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate?
ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate has a molecular weight of 269.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(methylsulfanylcarbothioylamino)methyl]benzoate is sourced from PubChem (CID 5093207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).