methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

C18H19ClN2O2S2 — CID 100588812

IUPACmethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2S2/c1-23-17(22)14-3-2-4-16(11-14)21-18(24)20-9-10-25-12-13-5-7-15(19)8-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24)
InChIKeyHECHYLWVCBKHAD-UHFFFAOYSA-N
MW394.95 g/mol
LogP4.35
Rot. Bonds7

About methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate

methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (PubChem CID 100588812) has the molecular formula C18H19ClN2O2S2 and a molecular weight of 394.95 g/mol. Its IUPAC name is methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
PubChem CID100588812
Molecular FormulaC18H19ClN2O2S2
Molecular Weight394.95 g/mol
Exact Mass394.06
IUPAC Namemethyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H19ClN2O2S2/c1-23-17(22)14-3-2-4-16(11-14)21-18(24)20-9-10-25-12-13-5-7-15(19)8-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24)
InChIKeyHECHYLWVCBKHAD-UHFFFAOYSA-N
XLogP4.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 54.35
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-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
methyl 3-[3-[(2-chlorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100695772
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
ethyl 3-[2-[(2-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100587277
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
CID 84548092
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
1-(3-bromophenyl)-3-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]thiourea
CID 100587644
methyl 2-chloro-5-[3-[(3-methylphenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100694598

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate (CID 100588812) is methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCSCc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
The InChIKey is HECHYLWVCBKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S2/c1-23-17(22)14-3-2-4-16(11-14)21-18(24)20-9-10-25-12-13-5-7-15(19)8-6-13/h2-8,11H,9-10,12H2,1H3,(H2,20,21,24).
What are the key properties of methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate?
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate has a molecular weight of 394.95 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 100588812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).