3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide

C14H16N2OS — CID 107780467

IUPAC3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSc1ccoc1C)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-10-13(7-8-17-10)18-9-12(14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H3,15,16)
InChIKeyQHDDPXZZHHTODC-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.40
Rot. Bonds5

About 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide

3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide (PubChem CID 107780467) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide.

Molecular Properties

Compound Name3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
PubChem CID107780467
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide
SMILES[H]/N=C(\N)C(CSc1ccoc1C)c1ccccc1
InChIInChI=1S/C14H16N2OS/c1-10-13(7-8-17-10)18-9-12(14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H3,15,16)
InChIKeyQHDDPXZZHHTODC-UHFFFAOYSA-N
XLogP3.40
TPSA63.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.40
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-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide?
The IUPAC name of 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide (CID 107780467) is 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide.
What is the SMILES notation for 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide?
The canonical SMILES for 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide is [H]/N=C(\N)C(CSc1ccoc1C)c1ccccc1.
What is the InChIKey of 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide?
The InChIKey is QHDDPXZZHHTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-13(7-8-17-10)18-9-12(14(15)16)11-5-3-2-4-6-11/h2-8,12H,9H2,1H3,(H3,15,16).
What are the key properties of 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide?
3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide has a molecular weight of 260.36 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylfuran-3-yl)sulfanyl-2-phenylpropanimidamide is sourced from PubChem (CID 107780467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).