5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide

C17H26N4OS — CID 144721629

IUPAC5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C=C)c(OCC2(C)CCCCC2)c/c1=N\[H]
InChIInChI=1S/C17H26N4OS/c1-4-13-11-21(16(19)20(3)23)15(18)10-14(13)22-12-17(2)8-6-5-7-9-17/h4,10-11,18-19,23H,1,5-9,12H2,2-3H3/b18-15+,19-16+
InChIKeySQJVDJNXMCBIPH-GTLAIDDRSA-N
MW334.49 g/mol
LogP3.52
Rot. Bonds4

About 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide

5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide (PubChem CID 144721629) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide.

Molecular Properties

Compound Name5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide
PubChem CID144721629
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C=C)c(OCC2(C)CCCCC2)c/c1=N\[H]
InChIInChI=1S/C17H26N4OS/c1-4-13-11-21(16(19)20(3)23)15(18)10-14(13)22-12-17(2)8-6-5-7-9-17/h4,10-11,18-19,23H,1,5-9,12H2,2-3H3/b18-15+,19-16+
InChIKeySQJVDJNXMCBIPH-GTLAIDDRSA-N
XLogP3.52
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.52
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide?
The IUPAC name of 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide (CID 144721629) is 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide.
What is the SMILES notation for 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide?
The canonical SMILES for 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide is [H]/N=C(\N(C)S)n1cc(C=C)c(OCC2(C)CCCCC2)c/c1=N\[H].
What is the InChIKey of 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide?
The InChIKey is SQJVDJNXMCBIPH-GTLAIDDRSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-4-13-11-21(16(19)20(3)23)15(18)10-14(13)22-12-17(2)8-6-5-7-9-17/h4,10-11,18-19,23H,1,5-9,12H2,2-3H3/b18-15+,19-16+.
What are the key properties of 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide?
5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide has a molecular weight of 334.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-imino-N-methyl-4-[(1-methylcyclohexyl)methoxy]-N-sulfanylpyridine-1-carboximidamide is sourced from PubChem (CID 144721629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).