5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide

C13H18N4O2S — CID 80743660

IUPAC5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(/C(N)=N/O)cn2)CCCS1
InChIInChI=1S/C13H18N4O2S/c1-13(5-2-6-20-13)8-16-12(18)10-4-3-9(7-15-10)11(14)17-19/h3-4,7,19H,2,5-6,8H2,1H3,(H2,14,17)(H,16,18)
InChIKeyDELWNNMMHNLWES-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.19
Rot. Bonds4

About 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide

5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide (PubChem CID 80743660) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
PubChem CID80743660
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
SMILESCC1(CNC(=O)c2ccc(/C(N)=N/O)cn2)CCCS1
InChIInChI=1S/C13H18N4O2S/c1-13(5-2-6-20-13)8-16-12(18)10-4-3-9(7-15-10)11(14)17-19/h3-4,7,19H,2,5-6,8H2,1H3,(H2,14,17)(H,16,18)
InChIKeyDELWNNMMHNLWES-UHFFFAOYSA-N
XLogP1.19
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.19
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-[[1-(dimethylamino)cyclobutyl]methyl]-5-[(Z)-N'-hydroxycarbamimidoyl]pyridine-2-carboxamide
CID 105419929
5-cyano-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide
CID 80528714
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
6-amino-N-[(2-methylthiolan-2-yl)methyl]pyrazine-2-carboxamide
CID 114036016
N-(cyclopentylmethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005094
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
5-(N'-hydroxycarbamimidoyl)-N-methylpyridine-2-carboxamide
CID 77005050
4-amino-3-bromo-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80737207
N-(2-cyclopentylethyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005261
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfonylethyl)pyridine-2-carboxamide
CID 55229447
5-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methylsulfanylpropyl)pyridine-2-carboxamide
CID 113466852
5-(N'-hydroxycarbamimidoyl)-N-phenylpyridine-2-carboxamide
CID 77005403

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The IUPAC name of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide (CID 80743660) is 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide is CC1(CNC(=O)c2ccc(/C(N)=N/O)cn2)CCCS1.
What is the InChIKey of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
The InChIKey is DELWNNMMHNLWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-13(5-2-6-20-13)8-16-12(18)10-4-3-9(7-15-10)11(14)17-19/h3-4,7,19H,2,5-6,8H2,1H3,(H2,14,17)(H,16,18).
What are the key properties of 5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide?
5-[(Z)-N'-hydroxycarbamimidoyl]-N-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 1.19, 4 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-[(2-methylthiolan-2-yl)methyl]pyridine-2-carboxamide is sourced from PubChem (CID 80743660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).