2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C13H11ClFN3OS — CID 77037069

IUPAC2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CSc1ncccc1Cl
InChIInChI=1S/C13H11ClFN3OS/c14-11-2-1-5-17-13(11)20-7-8-3-4-9(15)6-10(8)12(16)18-19/h1-6,19H,7H2,(H2,16,18)
InChIKeyKAOULOYPWFYNSX-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.26
Rot. Bonds4

About 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77037069) has the molecular formula C13H11ClFN3OS and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77037069
Molecular FormulaC13H11ClFN3OS
Molecular Weight311.77 g/mol
Exact Mass311.03
IUPAC Name2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cc(F)ccc1CSc1ncccc1Cl
InChIInChI=1S/C13H11ClFN3OS/c14-11-2-1-5-17-13(11)20-7-8-3-4-9(15)6-10(8)12(16)18-19/h1-6,19H,7H2,(H2,16,18)
InChIKeyKAOULOYPWFYNSX-UHFFFAOYSA-N
XLogP3.26
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.26
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

2-(4-Chlorophenyl)-2-(2-pyridinylsulfanyl)acetonitrile
CID 3849865
N'-[(2-chloro-6-fluorophenyl)methoxy]-2-pyridin-2-ylsulfanylethanimidamide
CID 5374057
5-Chloro-2-(2,5-dimethyl-phenylmethanesulfinyl)-pyridine, 1-oxide
CID 501221
3-Chloro-2-(2,5-dimethyl-benzylsulfanyl)-pyridine, 1-oxide
CID 501227
2-[1-(2-Chloro-6-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
CID 12857697
3-Chloro-2-[(4-methylphenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2744943
2-[(4-Chlorophenyl)methylsulfanyl]-3-(trifluoromethyl)pyridine
CID 2744976
2-[1-(3-Chloro-2-fluorophenyl)ethylsulfonyl]-1-oxidopyridin-1-ium
CID 12857684
1-Benzyl-2-[1-hydroxy-5-(trifluoromethyl)pyridin-1-ium-2-yl]isothiourea hydrochloride
CID 134816279
N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide
CID 618080
N'-hydroxy-3-(pyridin-2-ylsulfanylmethyl)benzenecarboximidamide
CID 5377047
2-(2,6-Dichloro-benzylsulfanyl)-3-methyl-pyridine, 1-oxide
CID 501202

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77037069) is 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cc(F)ccc1CSc1ncccc1Cl.
What is the InChIKey of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is KAOULOYPWFYNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3OS/c14-11-2-1-5-17-13(11)20-7-8-3-4-9(15)6-10(8)12(16)18-19/h1-6,19H,7H2,(H2,16,18).
What are the key properties of 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 311.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77037069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).