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

C9H11F3N2OS — CID 107780459

IUPAC3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1ccoc1C)C(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5-7(2-3-15-5)16-4-6(8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H3,13,14)
InChIKeyNLYNVANMBBYZOM-UHFFFAOYSA-N
MW252.26 g/mol
LogP2.79
Rot. Bonds4

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

3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide (PubChem CID 107780459) has the molecular formula C9H11F3N2OS and a molecular weight of 252.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide
PubChem CID107780459
Molecular FormulaC9H11F3N2OS
Molecular Weight252.26 g/mol
Exact Mass252.05
IUPAC Name3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide
SMILES[H]/N=C(\N)C(CSc1ccoc1C)C(F)(F)F
InChIInChI=1S/C9H11F3N2OS/c1-5-7(2-3-15-5)16-4-6(8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H3,13,14)
InChIKeyNLYNVANMBBYZOM-UHFFFAOYSA-N
XLogP2.79
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide (CID 107780459) is 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide is [H]/N=C(\N)C(CSc1ccoc1C)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide?
The InChIKey is NLYNVANMBBYZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2OS/c1-5-7(2-3-15-5)16-4-6(8(13)14)9(10,11)12/h2-3,6H,4H2,1H3,(H3,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide?
3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide has a molecular weight of 252.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylfuran-3-yl)sulfanylmethyl]propanimidamide is sourced from PubChem (CID 107780459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).