methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate

C19H22N2O2S2 — CID 2195902

IUPACmethyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14-3-9-17(10-4-14)25-12-11-20-19(24)21-16-7-5-15(6-8-16)13-18(22)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,24)
InChIKeyBQQJORNOPZACKC-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.79
Rot. Bonds7

About methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate

methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate (PubChem CID 2195902) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate
PubChem CID2195902
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC Namemethyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NCCSc2ccc(C)cc2)cc1
InChIInChI=1S/C19H22N2O2S2/c1-14-3-9-17(10-4-14)25-12-11-20-19(24)21-16-7-5-15(6-8-16)13-18(22)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,24)
InChIKeyBQQJORNOPZACKC-UHFFFAOYSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate (CID 2195902) is methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NCCSc2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate?
The InChIKey is BQQJORNOPZACKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-14-3-9-17(10-4-14)25-12-11-20-19(24)21-16-7-5-15(6-8-16)13-18(22)23-2/h3-10H,11-13H2,1-2H3,(H2,20,21,24).
What are the key properties of methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate?
methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate has a molecular weight of 374.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(4-methylphenyl)sulfanylethylcarbamothioylamino]phenyl]acetate is sourced from PubChem (CID 2195902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).