N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide

C13H11F3N2O2S — CID 107780271

IUPACN'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1occc1Sc1ccc(/C(N)=N/O)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c1-7-11(4-5-20-7)21-8-2-3-9(12(17)18-19)10(6-8)13(14,15)16/h2-6,19H,1H3,(H2,17,18)
InChIKeyWVRINIHQTDPYRP-UHFFFAOYSA-N
MW316.30 g/mol
LogP3.85
Rot. Bonds3

About N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 107780271) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID107780271
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC NameN'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILESCc1occc1Sc1ccc(/C(N)=N/O)c(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N2O2S/c1-7-11(4-5-20-7)21-8-2-3-9(12(17)18-19)10(6-8)13(14,15)16/h2-6,19H,1H3,(H2,17,18)
InChIKeyWVRINIHQTDPYRP-UHFFFAOYSA-N
XLogP3.85
TPSA71.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 43528698
[5-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]methanamine
CID 81548492
1-[4-(furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 81647650
3,5-difluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780236
2-bromo-3-fluoro-N'-hydroxy-4-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780239
N'-hydroxy-2-(2-methylfuran-3-yl)sulfanyl-5-(trifluoromethyl)benzenecarboximidamide
CID 107780249
N'-hydroxy-5-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
CID 107780259
5-fluoro-N'-hydroxy-2-(2-methylfuran-3-yl)sulfanylbenzenecarboximidamide
CID 107780274
3-fluoro-N'-hydroxy-4-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780316
2-fluoro-N'-hydroxy-3-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780317
5-fluoro-N'-hydroxy-2-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780326
3-fluoro-N'-hydroxy-5-[(2-methylfuran-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 107780333

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide (CID 107780271) is N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide is Cc1occc1Sc1ccc(/C(N)=N/O)c(C(F)(F)F)c1.
What is the InChIKey of N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is WVRINIHQTDPYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-7-11(4-5-20-7)21-8-2-3-9(12(17)18-19)10(6-8)13(14,15)16/h2-6,19H,1H3,(H2,17,18).
What are the key properties of N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 316.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2-methylfuran-3-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 107780271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).