4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide

C20H25FN2S — CID 57306514

IUPAC4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide
SMILES[H]/N=C(\N)C(C)(CCc1ccc(F)cc1)Sc1c(C)ccc(C)c1C
InChIInChI=1S/C20H25FN2S/c1-13-5-6-14(2)18(15(13)3)24-20(4,19(22)23)12-11-16-7-9-17(21)10-8-16/h5-10H,11-12H2,1-4H3,(H3,22,23)
InChIKeyIPMZSKBTFMERSH-UHFFFAOYSA-N
MW344.50 g/mol
LogP5.17
Rot. Bonds6

About 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide

4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide (PubChem CID 57306514) has the molecular formula C20H25FN2S and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide
PubChem CID57306514
Molecular FormulaC20H25FN2S
Molecular Weight344.50 g/mol
Exact Mass344.17
IUPAC Name4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide
SMILES[H]/N=C(\N)C(C)(CCc1ccc(F)cc1)Sc1c(C)ccc(C)c1C
InChIInChI=1S/C20H25FN2S/c1-13-5-6-14(2)18(15(13)3)24-20(4,19(22)23)12-11-16-7-9-17(21)10-8-16/h5-10H,11-12H2,1-4H3,(H3,22,23)
InChIKeyIPMZSKBTFMERSH-UHFFFAOYSA-N
XLogP5.17
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide?
The IUPAC name of 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide (CID 57306514) is 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide?
The canonical SMILES for 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide is [H]/N=C(\N)C(C)(CCc1ccc(F)cc1)Sc1c(C)ccc(C)c1C.
What is the InChIKey of 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide?
The InChIKey is IPMZSKBTFMERSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2S/c1-13-5-6-14(2)18(15(13)3)24-20(4,19(22)23)12-11-16-7-9-17(21)10-8-16/h5-10H,11-12H2,1-4H3,(H3,22,23).
What are the key properties of 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide?
4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide has a molecular weight of 344.50 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-methyl-2-(2,3,6-trimethylphenyl)sulfanylbutanimidamide is sourced from PubChem (CID 57306514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).