methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate

C19H20ClFN2O2S2 — CID 100605757

IUPACmethyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1C
InChIInChI=1S/C19H20ClFN2O2S2/c1-12-13(18(24)25-2)5-3-8-17(12)23-19(26)22-9-10-27-11-14-15(20)6-4-7-16(14)21/h3-8H,9-11H2,1-2H3,(H2,22,23,26)
InChIKeyCDTGGRNPHBUFGE-UHFFFAOYSA-N
MW426.97 g/mol
LogP4.79
Rot. Bonds7

About methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate

methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate (PubChem CID 100605757) has the molecular formula C19H20ClFN2O2S2 and a molecular weight of 426.97 g/mol. Its IUPAC name is methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
PubChem CID100605757
Molecular FormulaC19H20ClFN2O2S2
Molecular Weight426.97 g/mol
Exact Mass426.06
IUPAC Namemethyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1C
InChIInChI=1S/C19H20ClFN2O2S2/c1-12-13(18(24)25-2)5-3-8-17(12)23-19(26)22-9-10-27-11-14-15(20)6-4-7-16(14)21/h3-8H,9-11H2,1-2H3,(H2,22,23,26)
InChIKeyCDTGGRNPHBUFGE-UHFFFAOYSA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 54.79
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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Related Compounds

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
methyl 3-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100604662
3-[[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylbenzamide
CID 53278987
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100606046
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 3899059
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
ethyl 3-[(2-chlorophenyl)methylcarbamothioylamino]-2-methylbenzoate
CID 100606790
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate (CID 100605757) is methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate is COC(=O)c1cccc(NC(=S)NCCSCc2c(F)cccc2Cl)c1C.
What is the InChIKey of methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate?
The InChIKey is CDTGGRNPHBUFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O2S2/c1-12-13(18(24)25-2)5-3-8-17(12)23-19(26)22-9-10-27-11-14-15(20)6-4-7-16(14)21/h3-8H,9-11H2,1-2H3,(H2,22,23,26).
What are the key properties of methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate?
methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate has a molecular weight of 426.97 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 100605757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).