N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide

C12H16N4O4S — CID 81042571

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(C(=O)NCC2CCCS2(=O)=O)nc1
InChIInChI=1S/C12H16N4O4S/c13-11(16-18)8-3-4-10(14-6-8)12(17)15-7-9-2-1-5-21(9,19)20/h3-4,6,9,18H,1-2,5,7H2,(H2,13,16)(H,15,17)
InChIKeyMPZVCWRJHWXLMM-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.52
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide

N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide (PubChem CID 81042571) has the molecular formula C12H16N4O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
PubChem CID81042571
Molecular FormulaC12H16N4O4S
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
SMILESN/C(=N/O)c1ccc(C(=O)NCC2CCCS2(=O)=O)nc1
InChIInChI=1S/C12H16N4O4S/c13-11(16-18)8-3-4-10(14-6-8)12(17)15-7-9-2-1-5-21(9,19)20/h3-4,6,9,18H,1-2,5,7H2,(H2,13,16)(H,15,17)
InChIKeyMPZVCWRJHWXLMM-UHFFFAOYSA-N
XLogP-0.52
TPSA134.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(cyclopentylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005094
5-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81316604
5-(N'-hydroxycarbamimidoyl)-N-(oxan-2-ylmethyl)pyridine-2-carboxamide
CID 77005035
5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]pyrazine-2-carboxamide
CID 107258047
N-(2-cyclopentylethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005261
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-2-carboxamide
CID 81040301
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 105419929
N-(dicyclopropylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005031
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113466852
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide (CID 81042571) is N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide is N/C(=N/O)c1ccc(C(=O)NCC2CCCS2(=O)=O)nc1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide?
The InChIKey is MPZVCWRJHWXLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4S/c13-11(16-18)8-3-4-10(14-6-8)12(17)15-7-9-2-1-5-21(9,19)20/h3-4,6,9,18H,1-2,5,7H2,(H2,13,16)(H,15,17).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide?
N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide has a molecular weight of 312.35 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5-[(E)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 81042571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).