2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid

C7H11F3N2O2S — CID 23326892

IUPAC2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCNC(=S)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-2-11-6(15)12-3-4(5(13)14)7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyYIPSXEUJABIWBK-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.73
Rot. Bonds4

About 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid

2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 23326892) has the molecular formula C7H11F3N2O2S and a molecular weight of 244.24 g/mol. Its IUPAC name is 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID23326892
Molecular FormulaC7H11F3N2O2S
Molecular Weight244.24 g/mol
Exact Mass244.05
IUPAC Name2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid
SMILESCCNC(=S)NCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F3N2O2S/c1-2-11-6(15)12-3-4(5(13)14)7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyYIPSXEUJABIWBK-UHFFFAOYSA-N
XLogP0.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid (CID 23326892) is 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid is CCNC(=S)NCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is YIPSXEUJABIWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2S/c1-2-11-6(15)12-3-4(5(13)14)7(8,9)10/h4H,2-3H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid?
2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 244.24 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(ethylcarbamothioylamino)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 23326892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).