methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate

C13H16F2N2O2S — CID 107934795

IUPACmethyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C(C)C
InChIInChI=1S/C13H16F2N2O2S/c1-7(2)17(6-10(18)19-3)9-5-4-8(13(16)20)11(14)12(9)15/h4-5,7H,6H2,1-3H3,(H2,16,20)
InChIKeyTUJXNTFOJWDYHE-UHFFFAOYSA-N
MW302.35 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate

methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate (PubChem CID 107934795) has the molecular formula C13H16F2N2O2S and a molecular weight of 302.35 g/mol. Its IUPAC name is methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
PubChem CID107934795
Molecular FormulaC13H16F2N2O2S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Namemethyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate
SMILESCOC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C(C)C
InChIInChI=1S/C13H16F2N2O2S/c1-7(2)17(6-10(18)19-3)9-5-4-8(13(16)20)11(14)12(9)15/h4-5,7H,6H2,1-3H3,(H2,16,20)
InChIKeyTUJXNTFOJWDYHE-UHFFFAOYSA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate?
The IUPAC name of methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate (CID 107934795) is methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate?
The canonical SMILES for methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate is COC(=O)CN(c1ccc(C(N)=S)c(F)c1F)C(C)C.
What is the InChIKey of methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate?
The InChIKey is TUJXNTFOJWDYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2S/c1-7(2)17(6-10(18)19-3)9-5-4-8(13(16)20)11(14)12(9)15/h4-5,7H,6H2,1-3H3,(H2,16,20).
What are the key properties of methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate?
methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate has a molecular weight of 302.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamothioyl-2,3-difluoro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 107934795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).