5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

C16H17FN2S — CID 63291473

IUPAC5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSCc1cccc(C)c1
InChIInChI=1S/C16H17FN2S/c1-11-3-2-4-12(7-11)9-20-10-13-5-6-14(17)8-15(13)16(18)19/h2-8H,9-10H2,1H3,(H3,18,19)
InChIKeySHAGBTGBTNTYQY-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.85
Rot. Bonds5

About 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide

5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (PubChem CID 63291473) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
PubChem CID63291473
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1CSCc1cccc(C)c1
InChIInChI=1S/C16H17FN2S/c1-11-3-2-4-12(7-11)9-20-10-13-5-6-14(17)8-15(13)16(18)19/h2-8H,9-10H2,1H3,(H3,18,19)
InChIKeySHAGBTGBTNTYQY-UHFFFAOYSA-N
XLogP3.85
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.85
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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Related Compounds

4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
5-fluoro-2-(methylsulfanylmethyl)benzenecarboximidamide
CID 63291251
5-fluoro-2-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 63291250
2-bromo-3-fluoro-4-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 107537096
3-[5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-ol
CID 62765557
5-fluoro-2-[[methyl(2-phenylethyl)amino]methyl]benzenecarboximidamide
CID 65488750
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
2-benzylsulfanyl-4-methylbenzenecarboximidamide
CID 62307832
3-chloro-2-[(3-methylphenyl)methylsulfanyl]pyridine-4-carboximidamide
CID 107060952
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
5-fluoro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzenecarboximidamide
CID 63291341

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide (CID 63291473) is 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1CSCc1cccc(C)c1.
What is the InChIKey of 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
The InChIKey is SHAGBTGBTNTYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-11-3-2-4-12(7-11)9-20-10-13-5-6-14(17)8-15(13)16(18)19/h2-8H,9-10H2,1H3,(H3,18,19).
What are the key properties of 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide?
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide has a molecular weight of 288.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide is sourced from PubChem (CID 63291473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).