N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide

C12H19N3OS — CID 136806090

IUPACN'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide
SMILESCCCCCSCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C12H19N3OS/c1-2-3-4-7-17-9-10-5-6-14-11(8-10)12(13)15-16/h5-6,8,16H,2-4,7,9H2,1H3,(H2,13,15)
InChIKeyLRUJRJBIEHLPFD-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.60
Rot. Bonds7

About N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide

N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide (PubChem CID 136806090) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide
PubChem CID136806090
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC NameN'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide
SMILESCCCCCSCc1ccnc(/C(N)=N/O)c1
InChIInChI=1S/C12H19N3OS/c1-2-3-4-7-17-9-10-5-6-14-11(8-10)12(13)15-16/h5-6,8,16H,2-4,7,9H2,1H3,(H2,13,15)
InChIKeyLRUJRJBIEHLPFD-UHFFFAOYSA-N
XLogP2.60
TPSA71.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

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(5S)-5-(2-methylsulfanylethyl)-1-(2-pyridin-3-ylethyl)-4,5-dihydroimidazol-2-amine
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4-((E)-{[(E)-amino(imino)methyl]hydrazono}methyl)pyridine-2-carboximidamide
CID 10465543
Unii-VV9H2DV35Y
CID 46781516
N'-hydroxy-2-{[3-(trifluoromethyl)pyridin-2-yl]thio}ethanimidamide
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{[2-(6-Methyl-3-pyridinyl)ethyl]thio}acetic acid
CID 1908695
Pyridine, 4-(2-((1,1-dimethylethyl)thio)ethyl)-
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Pyridine, 3-((ethylthio)methyl)-
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CID 3025112

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide?
The IUPAC name of N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide (CID 136806090) is N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide?
The canonical SMILES for N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide is CCCCCSCc1ccnc(/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide?
The InChIKey is LRUJRJBIEHLPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-3-4-7-17-9-10-5-6-14-11(8-10)12(13)15-16/h5-6,8,16H,2-4,7,9H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide?
N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide has a molecular weight of 253.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(pentylsulfanylmethyl)pyridine-2-carboximidamide is sourced from PubChem (CID 136806090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).