4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene

C22H38N4OS — CID 144721668

IUPAC4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene
SMILESC=CC.CC.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCCCC2)c/c1=N\[H]
InChIInChI=1S/C17H26N4OS.C3H6.C2H6/c1-20(23)17(19)21-10-14(13-7-8-13)15(9-16(21)18)22-11-12-5-3-2-4-6-12;1-3-2;1-2/h9-10,12-13,18-19,23H,2-8,11H2,1H3;3H,1H2,2H3;1-2H3/b18-16+,19-17+;;
InChIKeyNINWYBKKQVWWJQ-SHVQJCQISA-N
MW406.64 g/mol
LogP5.58
Rot. Bonds4

About 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene

4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene (PubChem CID 144721668) has the molecular formula C22H38N4OS and a molecular weight of 406.64 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene
PubChem CID144721668
Molecular FormulaC22H38N4OS
Molecular Weight406.64 g/mol
Exact Mass406.28
IUPAC Name4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene
SMILESC=CC.CC.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCCCC2)c/c1=N\[H]
InChIInChI=1S/C17H26N4OS.C3H6.C2H6/c1-20(23)17(19)21-10-14(13-7-8-13)15(9-16(21)18)22-11-12-5-3-2-4-6-12;1-3-2;1-2/h9-10,12-13,18-19,23H,2-8,11H2,1H3;3H,1H2,2H3;1-2H3/b18-16+,19-17+;;
InChIKeyNINWYBKKQVWWJQ-SHVQJCQISA-N
XLogP5.58
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[(3-chloro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfanylpyridine-1-carboximidamide
CID 144721707
4-(cyclohexylmethoxy)-3-fluorobenzenecarboximidamide
CID 62383562
1-(cyclohexanecarboximidoyl)-2-imino-5-methoxypyridine-4-carbonitrile
CID 168894015
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
4-[[1-[1-(3-chloro-5-methylphenyl)ethyl]-4-methylpiperidin-4-yl]methoxy]-5-cyclopropyl-2-imino-N'-methylsulfinylpyridine-1-carboximidamide;ethane;N-ethanimidoyl-N-methylethanimidamide
CID 144721651
4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluoro-N-(3-methoxyazetidin-1-yl)sulfonylbenzamide
CID 86703622
4-[5-tert-butyl-2-(cyclohexylmethoxy)phenyl]piperidine;hydrochloride
CID 171109278
2-(cyclopentylmethoxy)-5-methylbenzenecarboximidamide
CID 107930853
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
2-(cyclohexylmethoxy)-5-methylbenzenecarbothioamide
CID 107929587
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
3-(cyclohexylmethoxy)-5-methoxybenzenecarboximidamide
CID 103567631

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene?
The IUPAC name of 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene (CID 144721668) is 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene.
What is the SMILES notation for 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene?
The canonical SMILES for 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene is C=CC.CC.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2CCCCC2)c/c1=N\[H].
What is the InChIKey of 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene?
The InChIKey is NINWYBKKQVWWJQ-SHVQJCQISA-N. The full InChI is InChI=1S/C17H26N4OS.C3H6.C2H6/c1-20(23)17(19)21-10-14(13-7-8-13)15(9-16(21)18)22-11-12-5-3-2-4-6-12;1-3-2;1-2/h9-10,12-13,18-19,23H,2-8,11H2,1H3;3H,1H2,2H3;1-2H3/b18-16+,19-17+;;.
What are the key properties of 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene?
4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene has a molecular weight of 406.64 g/mol, XLogP of 5.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-5-cyclopropyl-2-imino-N-methyl-N-sulfanylpyridine-1-carboximidamide;ethane;prop-1-ene is sourced from PubChem (CID 144721668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).