5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane

C18H27F3N4OS — CID 144721657

IUPAC5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.[H]/N=c1\cc(OC)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C11H16N4OS.C7H11F3/c1-16-9-5-10(12)15(11(13)14-17-2)6-8(9)7-3-4-7;8-7(9,10)6-4-2-1-3-5-6/h5-7,12H,3-4H2,1-2H3,(H2,13,14);6H,1-5H2/b12-10+;
InChIKeySRRNILBHZDQJGO-VHPXAQPISA-N
MW404.50 g/mol
LogP4.42
Rot. Bonds3

About 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane

5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane (PubChem CID 144721657) has the molecular formula C18H27F3N4OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane.

Molecular Properties

Compound Name5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
PubChem CID144721657
Molecular FormulaC18H27F3N4OS
Molecular Weight404.50 g/mol
Exact Mass404.19
IUPAC Name5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.[H]/N=c1\cc(OC)c(C2CC2)cn1/C(N)=N/SC
InChIInChI=1S/C11H16N4OS.C7H11F3/c1-16-9-5-10(12)15(11(13)14-17-2)6-8(9)7-3-4-7;8-7(9,10)6-4-2-1-3-5-6/h5-7,12H,3-4H2,1-2H3,(H2,13,14);6H,1-5H2/b12-10+;
InChIKeySRRNILBHZDQJGO-VHPXAQPISA-N
XLogP4.42
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.42
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-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The IUPAC name of 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane (CID 144721657) is 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane.
What is the SMILES notation for 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The canonical SMILES for 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane is FC(F)(F)C1CCCCC1.[H]/N=c1\cc(OC)c(C2CC2)cn1/C(N)=N/SC.
What is the InChIKey of 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The InChIKey is SRRNILBHZDQJGO-VHPXAQPISA-N. The full InChI is InChI=1S/C11H16N4OS.C7H11F3/c1-16-9-5-10(12)15(11(13)14-17-2)6-8(9)7-3-4-7;8-7(9,10)6-4-2-1-3-5-6/h5-7,12H,3-4H2,1-2H3,(H2,13,14);6H,1-5H2/b12-10+;.
What are the key properties of 5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
5-cyclopropyl-2-imino-4-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane has a molecular weight of 404.50 g/mol, XLogP of 4.42, 3 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-methoxy-N'-methylsulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane is sourced from PubChem (CID 144721657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).