5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide

C18H28N4OS — CID 144721738

IUPAC5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C)CCCCC2)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C18H28N4OS/c1-18(8-4-3-5-9-18)12-23-15-10-16(19)22(17(20)21-24-2)11-14(15)13-6-7-13/h10-11,13,19H,3-9,12H2,1-2H3,(H2,20,21)/b19-16+
InChIKeyDFSQHHXXUIGGIE-KNTRCKAVSA-N
MW348.52 g/mol
LogP3.63
Rot. Bonds5

About 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide

5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide (PubChem CID 144721738) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide
PubChem CID144721738
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide
SMILES[H]/N=c1\cc(OCC2(C)CCCCC2)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C18H28N4OS/c1-18(8-4-3-5-9-18)12-23-15-10-16(19)22(17(20)21-24-2)11-14(15)13-6-7-13/h10-11,13,19H,3-9,12H2,1-2H3,(H2,20,21)/b19-16+
InChIKeyDFSQHHXXUIGGIE-KNTRCKAVSA-N
XLogP3.63
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide (CID 144721738) is 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide is [H]/N=c1\cc(OCC2(C)CCCCC2)c(C2CC2)cn1/C(N)=N/SC.
What is the InChIKey of 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide?
The InChIKey is DFSQHHXXUIGGIE-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-18(8-4-3-5-9-18)12-23-15-10-16(19)22(17(20)21-24-2)11-14(15)13-6-7-13/h10-11,13,19H,3-9,12H2,1-2H3,(H2,20,21)/b19-16+.
What are the key properties of 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide?
5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide has a molecular weight of 348.52 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-imino-4-[(1-methylcyclohexyl)methoxy]-N'-methylsulfanylpyridine-1-carboximidamide is sourced from PubChem (CID 144721738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).