3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide

C14H12F2N2O2S — CID 81287042

IUPAC3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
SMILESCOc1ccc(Sc2c(F)cc(/C(N)=N/O)cc2F)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-20-9-2-4-10(5-3-9)21-13-11(15)6-8(7-12(13)16)14(17)18-19/h2-7,19H,1H3,(H2,17,18)
InChIKeyKCTTVFZSUZTCOY-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.22
Rot. Bonds4

About 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide (PubChem CID 81287042) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
PubChem CID81287042
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide
SMILESCOc1ccc(Sc2c(F)cc(/C(N)=N/O)cc2F)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-20-9-2-4-10(5-3-9)21-13-11(15)6-8(7-12(13)16)14(17)18-19/h2-7,19H,1H3,(H2,17,18)
InChIKeyKCTTVFZSUZTCOY-UHFFFAOYSA-N
XLogP3.22
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide (CID 81287042) is 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide is COc1ccc(Sc2c(F)cc(/C(N)=N/O)cc2F)cc1.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide?
The InChIKey is KCTTVFZSUZTCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-20-9-2-4-10(5-3-9)21-13-11(15)6-8(7-12(13)16)14(17)18-19/h2-7,19H,1H3,(H2,17,18).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide has a molecular weight of 310.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-(4-methoxyphenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 81287042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).