3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide

C12H13ClN4OS — CID 136739301

IUPAC3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
SMILESCN(Cc1ccsc1)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17(6-8-3-5-19-7-8)12-10(13)9(2-4-15-12)11(14)16-18/h2-5,7,18H,6H2,1H3,(H2,14,16)
InChIKeyPCUDKZBGXQBALH-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.53
Rot. Bonds4

About 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide

3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide (PubChem CID 136739301) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
PubChem CID136739301
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide
SMILESCN(Cc1ccsc1)c1nccc(/C(N)=N/O)c1Cl
InChIInChI=1S/C12H13ClN4OS/c1-17(6-8-3-5-19-7-8)12-10(13)9(2-4-15-12)11(14)16-18/h2-5,7,18H,6H2,1H3,(H2,14,16)
InChIKeyPCUDKZBGXQBALH-UHFFFAOYSA-N
XLogP2.53
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-bromophenyl)methyl-methylamino]-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 136739342
3-chloro-N'-hydroxy-2-[methyl(pyridin-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739305
4-(aminomethyl)-3-chloro-N-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 107055137
3-chloro-2-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739417
3-chloro-2-[(2-fluorophenyl)methyl-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739336
3-chloro-2-[cyclohexylmethyl(methyl)amino]-N'-hydroxypyridine-4-carboximidamide
CID 136739366
3-chloro-N'-hydroxy-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-4-carboximidamide
CID 136739462
3-chloro-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739374
3-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-N'-hydroxypyridine-4-carboximidamide
CID 136739403
3-chloro-N'-hydroxy-2-[methyl(oxan-3-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739474
3-chloro-2-(N-ethylanilino)-N'-hydroxypyridine-4-carboximidamide
CID 136739272
2-[(4-chlorophenyl)methyl-methylamino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916154

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide (CID 136739301) is 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide is CN(Cc1ccsc1)c1nccc(/C(N)=N/O)c1Cl.
What is the InChIKey of 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide?
The InChIKey is PCUDKZBGXQBALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17(6-8-3-5-19-7-8)12-10(13)9(2-4-15-12)11(14)16-18/h2-5,7,18H,6H2,1H3,(H2,14,16).
What are the key properties of 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide?
3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide has a molecular weight of 296.78 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-2-[methyl(thiophen-3-ylmethyl)amino]pyridine-4-carboximidamide is sourced from PubChem (CID 136739301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).