[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate

C14H21N5O2S — CID 134474549

IUPAC[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate
SMILES[H]/N=C(\S/C=N/[H])N(CCCCCCC(=O)NO)c1ccccn1
InChIInChI=1S/C14H21N5O2S/c15-11-22-14(16)19(12-7-4-5-9-17-12)10-6-2-1-3-8-13(20)18-21/h4-5,7,9,11,15-16,21H,1-3,6,8,10H2,(H,18,20)/b15-11+,16-14-
InChIKeyFJUZZXFDPQVGCA-RBYPTUOBSA-N
MW323.42 g/mol
LogP2.62
Rot. Bonds9

About [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate

[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate (PubChem CID 134474549) has the molecular formula C14H21N5O2S and a molecular weight of 323.42 g/mol. Its IUPAC name is [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate.

Molecular Properties

Compound Name[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate
PubChem CID134474549
Molecular FormulaC14H21N5O2S
Molecular Weight323.42 g/mol
Exact Mass323.14
IUPAC Name[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate
SMILES[H]/N=C(\S/C=N/[H])N(CCCCCCC(=O)NO)c1ccccn1
InChIInChI=1S/C14H21N5O2S/c15-11-22-14(16)19(12-7-4-5-9-17-12)10-6-2-1-3-8-13(20)18-21/h4-5,7,9,11,15-16,21H,1-3,6,8,10H2,(H,18,20)/b15-11+,16-14-
InChIKeyFJUZZXFDPQVGCA-RBYPTUOBSA-N
XLogP2.62
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-7-[(4-propan-2-ylphenyl)sulfonyl-pyridin-2-ylamino]heptanamide
CID 141300681
7-[(5-fluoro-2-pyridinyl)-[(Z)-3-(methylamino)prop-2-enimidoyl]amino]-N-hydroxyheptanamide
CID 144623233
7-[(4-butylphenyl)sulfonyl-pyridin-2-ylamino]-N-hydroxyheptanamide
CID 141300682
4-[di(pyrimidin-2-yl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]-N-methylbenzamide
CID 53339180
tert-butyl N-(5-oxohexyl)-N-pyridin-2-ylcarbamate
CID 123588396
N-[7-(hydroxyamino)-7-oxoheptyl]-4-(1-methoxy-1-pyridin-2-ylethyl)-N-methylbenzamide
CID 58536943
N-hydroxy-7-[(5-phenyl-2-pyridinyl)-pyridin-3-ylamino]heptanamide
CID 90348251
6-[[methyl(pyridin-2-yl)carbamoyl]amino]-6-oxohexanoic acid
CID 43447375
N-hydroxy-8-(2-methylsulfanyl-3-pyridinyl)-8-oxooctanamide
CID 58982080
1,1'-biphenyl;8-(hydroxyamino)-8-oxooctanoic acid
CID 87482835
N-hydroxy-6-phenylhexanamide;thiohydroxylamine
CID 142086803
methyl (2R)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-pyridin-2-ylpropanoate
CID 25225123

Frequently Asked Questions

What is the IUPAC name of [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate?
The IUPAC name of [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate (CID 134474549) is [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate.
What is the SMILES notation for [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate?
The canonical SMILES for [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate is [H]/N=C(\S/C=N/[H])N(CCCCCCC(=O)NO)c1ccccn1.
What is the InChIKey of [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate?
The InChIKey is FJUZZXFDPQVGCA-RBYPTUOBSA-N. The full InChI is InChI=1S/C14H21N5O2S/c15-11-22-14(16)19(12-7-4-5-9-17-12)10-6-2-1-3-8-13(20)18-21/h4-5,7,9,11,15-16,21H,1-3,6,8,10H2,(H,18,20)/b15-11+,16-14-.
What are the key properties of [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate?
[N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate has a molecular weight of 323.42 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[7-(hydroxyamino)-7-oxoheptyl]-N-pyridin-2-ylcarbamimidoyl] methanimidothioate is sourced from PubChem (CID 134474549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).