2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide

C11H15FN2OS — CID 107118516

IUPAC2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCCCO)c1F
InChIInChI=1S/C11H15FN2OS/c12-10-8(7-16-6-2-5-15)3-1-4-9(10)11(13)14/h1,3-4,15H,2,5-7H2,(H3,13,14)
InChIKeyCWYKCUDIIJQSCZ-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.73
Rot. Bonds6

About 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide

2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide (PubChem CID 107118516) has the molecular formula C11H15FN2OS and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
PubChem CID107118516
Molecular FormulaC11H15FN2OS
Molecular Weight242.32 g/mol
Exact Mass242.09
IUPAC Name2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CSCCCO)c1F
InChIInChI=1S/C11H15FN2OS/c12-10-8(7-16-6-2-5-15)3-1-4-9(10)11(13)14/h1,3-4,15H,2,5-7H2,(H3,13,14)
InChIKeyCWYKCUDIIJQSCZ-UHFFFAOYSA-N
XLogP1.73
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118475
2-fluoro-3-(3-methoxypropylsulfanylmethyl)benzenecarboximidamide
CID 107118507
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900
3-(tert-butylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118462
4-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide
CID 66113210
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118452
2-fluoro-3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 107118487
2-fluoro-3-(1H-indol-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107118520
2-fluoro-3-(1,2,4-triazol-1-ylmethyl)benzenecarboximidamide
CID 107118050
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-fluoro-3-[[4-(hydroxymethyl)phenoxy]methyl]benzenecarboximidamide
CID 107118184
3-[(dipropylamino)methyl]-2-fluorobenzenecarboximidamide
CID 107117720

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The IUPAC name of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide (CID 107118516) is 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The canonical SMILES for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide is [H]/N=C(\N)c1cccc(CSCCCO)c1F.
What is the InChIKey of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
The InChIKey is CWYKCUDIIJQSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2OS/c12-10-8(7-16-6-2-5-15)3-1-4-9(10)11(13)14/h1,3-4,15H,2,5-7H2,(H3,13,14).
What are the key properties of 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide?
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide has a molecular weight of 242.32 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzenecarboximidamide is sourced from PubChem (CID 107118516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).