methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate

C10H10F2N2O2S — CID 169359124

IUPACmethyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(N)=S)c(F)c1F
InChIInChI=1S/C10H10F2N2O2S/c1-16-7(15)4-5-2-3-6(14-10(13)17)9(12)8(5)11/h2-3H,4H2,1H3,(H3,13,14,17)
InChIKeyQFOPQKGRHPKBPY-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate

methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate (PubChem CID 169359124) has the molecular formula C10H10F2N2O2S and a molecular weight of 260.26 g/mol. Its IUPAC name is methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate
PubChem CID169359124
Molecular FormulaC10H10F2N2O2S
Molecular Weight260.26 g/mol
Exact Mass260.04
IUPAC Namemethyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(N)=S)c(F)c1F
InChIInChI=1S/C10H10F2N2O2S/c1-16-7(15)4-5-2-3-6(14-10(13)17)9(12)8(5)11/h2-3H,4H2,1H3,(H3,13,14,17)
InChIKeyQFOPQKGRHPKBPY-UHFFFAOYSA-N
XLogP1.34
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate?
The IUPAC name of methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate (CID 169359124) is methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate is COC(=O)Cc1ccc(NC(N)=S)c(F)c1F.
What is the InChIKey of methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate?
The InChIKey is QFOPQKGRHPKBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O2S/c1-16-7(15)4-5-2-3-6(14-10(13)17)9(12)8(5)11/h2-3H,4H2,1H3,(H3,13,14,17).
What are the key properties of methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate?
methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate has a molecular weight of 260.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(carbamothioylamino)-2,3-difluorophenyl]acetate is sourced from PubChem (CID 169359124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).