3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide

C12H15FN2OS — CID 107749961

IUPAC3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOC2C)c(F)c1
InChIInChI=1S/C12H15FN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15)
InChIKeyVLNVFIOPSRSIJC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.38
Rot. Bonds3

About 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide

3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide (PubChem CID 107749961) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
PubChem CID107749961
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC Name3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SC2CCOC2C)c(F)c1
InChIInChI=1S/C12H15FN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15)
InChIKeyVLNVFIOPSRSIJC-UHFFFAOYSA-N
XLogP2.38
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.38
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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Related Compounds

3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969
4-amino-3-(2-methyloxolan-3-yl)sulfanylbenzoic acid
CID 107752881
4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 43658611
(1S)-1-[2-fluoro-6-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750531
[2-(2-methyloxolan-3-yl)sulfanylphenyl]methanamine
CID 107751940
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzenecarboximidamide
CID 82739133
4-[(4-ethylmorpholin-2-yl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666488
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 104603206
4-[(4-ethylcyclohexyl)-methylamino]-3-fluorobenzenecarboximidamide
CID 61448650

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide (CID 107749961) is 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(SC2CCOC2C)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
The InChIKey is VLNVFIOPSRSIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-7-10(4-5-16-7)17-11-3-2-8(12(14)15)6-9(11)13/h2-3,6-7,10H,4-5H2,1H3,(H3,14,15).
What are the key properties of 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide?
3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide has a molecular weight of 254.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 107749961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).