5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide

C11H16N4O2S — CID 113472987

IUPAC5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
SMILESCSCC(C)NC(=O)c1ccc(/C(N)=N/O)cn1
InChIInChI=1S/C11H16N4O2S/c1-7(6-18-2)14-11(16)9-4-3-8(5-13-9)10(12)15-17/h3-5,7,17H,6H2,1-2H3,(H2,12,15)(H,14,16)
InChIKeyLCHKTINXNPINHJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.66
Rot. Bonds5

About 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide

5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide (PubChem CID 113472987) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
PubChem CID113472987
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
SMILESCSCC(C)NC(=O)c1ccc(/C(N)=N/O)cn1
InChIInChI=1S/C11H16N4O2S/c1-7(6-18-2)14-11(16)9-4-3-8(5-13-9)10(12)15-17/h3-5,7,17H,6H2,1-2H3,(H2,12,15)(H,14,16)
InChIKeyLCHKTINXNPINHJ-UHFFFAOYSA-N
XLogP0.66
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.66
H-Bond Donors ≤ 53
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

N-butan-2-yl-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 76951882
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methylpentan-2-yl)pyridine-2-carboxamide
CID 55229065
5-carbamothioyl-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide
CID 113472815
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(3-methylbutan-2-yl)pyridine-2-carboxamide
CID 55231173
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113466852
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
N-(dicyclopropylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005031
5-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844981
2-N,5-N-bis[(2S)-butan-2-yl]pyridine-2,5-dicarboxamide
CID 844984
5-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)pyridine-2-carboxamide
CID 76951835
5-(1-methylsulfanylpropan-2-ylcarbamoyl)pyrazine-2-carboxylic acid
CID 120685710
5-(N'-hydroxycarbamimidoyl)-N-[2-(3-methylbutoxy)ethyl]pyridine-2-carboxamide
CID 77005365

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide?
The IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide (CID 113472987) is 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide is CSCC(C)NC(=O)c1ccc(/C(N)=N/O)cn1.
What is the InChIKey of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide?
The InChIKey is LCHKTINXNPINHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c1-7(6-18-2)14-11(16)9-4-3-8(5-13-9)10(12)15-17/h3-5,7,17H,6H2,1-2H3,(H2,12,15)(H,14,16).
What are the key properties of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide?
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N'-hydroxycarbamimidoyl]-N-(1-methylsulfanylpropan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 113472987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).