4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide

C13H16F2N2S — CID 81286329

IUPAC4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(SCC2CCCC2)c(F)c1
InChIInChI=1S/C13H16F2N2S/c14-10-5-9(13(16)17)6-11(15)12(10)18-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H3,16,17)
InChIKeySQVCAOMFKHZIPY-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.53
Rot. Bonds4

About 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide

4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide (PubChem CID 81286329) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide
PubChem CID81286329
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(SCC2CCCC2)c(F)c1
InChIInChI=1S/C13H16F2N2S/c14-10-5-9(13(16)17)6-11(15)12(10)18-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H3,16,17)
InChIKeySQVCAOMFKHZIPY-UHFFFAOYSA-N
XLogP3.53
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.53
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-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81293385
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
3,5-difluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 81293387
3-chloro-4-(cyclopentylmethylsulfanyl)benzenecarboximidamide
CID 55176767
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
4-[cyclobutylmethyl(ethyl)amino]-3,5-difluorobenzenecarboximidamide
CID 107399003
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 82750380
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
CID 81285395
4-(3,4-difluorophenyl)sulfanyl-3,5-difluorobenzenecarboximidamide
CID 81294523

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide (CID 81286329) is 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(SCC2CCCC2)c(F)c1.
What is the InChIKey of 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide?
The InChIKey is SQVCAOMFKHZIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c14-10-5-9(13(16)17)6-11(15)12(10)18-7-8-3-1-2-4-8/h5-6,8H,1-4,7H2,(H3,16,17).
What are the key properties of 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide?
4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide has a molecular weight of 270.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethylsulfanyl)-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 81286329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).