4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide

C14H11F3N2S — CID 43345183

IUPAC4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2S/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H3,18,19)
InChIKeyQDDICNWDOIKJHX-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.68
Rot. Bonds4

About 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide

4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide (PubChem CID 43345183) has the molecular formula C14H11F3N2S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
PubChem CID43345183
Molecular FormulaC14H11F3N2S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CSc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H11F3N2S/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H3,18,19)
InChIKeyQDDICNWDOIKJHX-UHFFFAOYSA-N
XLogP3.68
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.68
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

3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523
3-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzenecarboximidamide
CID 102668596
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
4-[(3-chlorophenyl)sulfanylmethyl]-3-methylbenzenecarboximidamide
CID 114484179
5-[(3,4-difluorophenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 65339872
3-chloro-4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)benzenecarboximidamide
CID 102668545
4-[(3,4-difluorophenyl)methoxy]-3-fluorobenzenecarboximidamide
CID 107666642
4-(3,4-difluorophenyl)benzenecarboximidamide
CID 15114042
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The IUPAC name of 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide (CID 43345183) is 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(CSc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide?
The InChIKey is QDDICNWDOIKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S/c15-11-4-3-10(6-13(11)17)20-7-9-2-1-8(14(18)19)5-12(9)16/h1-6H,7H2,(H3,18,19).
What are the key properties of 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide?
4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide has a molecular weight of 296.32 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 43345183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).