methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate

C18H20N2O2S2 — CID 100585828

IUPACmethyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S2/c1-22-17(21)15-8-5-9-16(12-15)20-18(23)19-10-11-24-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,19,20,23)
InChIKeyCCBCXFOWBOLQGY-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.69
Rot. Bonds7

About methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate

methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate (PubChem CID 100585828) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
PubChem CID100585828
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Namemethyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S2/c1-22-17(21)15-8-5-9-16(12-15)20-18(23)19-10-11-24-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,19,20,23)
InChIKeyCCBCXFOWBOLQGY-UHFFFAOYSA-N
XLogP3.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate (CID 100585828) is methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)NCCSCc2ccccc2)c1.
What is the InChIKey of methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate?
The InChIKey is CCBCXFOWBOLQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-22-17(21)15-8-5-9-16(12-15)20-18(23)19-10-11-24-13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H2,19,20,23).
What are the key properties of methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate?
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate has a molecular weight of 360.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate is sourced from PubChem (CID 100585828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).