3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide

C8H11F3N4S — CID 103371379

IUPAC3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1nccn1C)C(F)(F)F
InChIInChI=1S/C8H11F3N4S/c1-15-3-2-14-7(15)16-4-5(6(12)13)8(9,10)11/h2-3,5H,4H2,1H3,(H3,12,13)
InChIKeyLIFNXWXTKPRMQW-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.63
Rot. Bonds4

About 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide

3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide (PubChem CID 103371379) has the molecular formula C8H11F3N4S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
PubChem CID103371379
Molecular FormulaC8H11F3N4S
Molecular Weight252.27 g/mol
Exact Mass252.07
IUPAC Name3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1nccn1C)C(F)(F)F
InChIInChI=1S/C8H11F3N4S/c1-15-3-2-14-7(15)16-4-5(6(12)13)8(9,10)11/h2-3,5H,4H2,1H3,(H3,12,13)
InChIKeyLIFNXWXTKPRMQW-UHFFFAOYSA-N
XLogP1.63
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide (CID 103371379) is 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide is [H]/N=C(\N)C(CSc1nccn1C)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide?
The InChIKey is LIFNXWXTKPRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N4S/c1-15-3-2-14-7(15)16-4-5(6(12)13)8(9,10)11/h2-3,5H,4H2,1H3,(H3,12,13).
What are the key properties of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide?
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide has a molecular weight of 252.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanimidamide is sourced from PubChem (CID 103371379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).