5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane

C18H27F3N4OS — CID 144721697

IUPAC5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OC)c/c1=N\[H]
InChIInChI=1S/C11H16N4OS.C7H11F3/c1-14(17)11(13)15-6-8(7-3-4-7)9(16-2)5-10(15)12;8-7(9,10)6-4-2-1-3-5-6/h5-7,12-13,17H,3-4H2,1-2H3;6H,1-5H2/b12-10+,13-11+;
InChIKeyHUCBGUQDICHWCC-BSENIABMSA-N
MW404.50 g/mol
LogP4.54
Rot. Bonds2

About 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane

5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane (PubChem CID 144721697) 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-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane.

Molecular Properties

Compound Name5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
PubChem CID144721697
Molecular FormulaC18H27F3N4OS
Molecular Weight404.50 g/mol
Exact Mass404.19
IUPAC Name5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane
SMILESFC(F)(F)C1CCCCC1.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OC)c/c1=N\[H]
InChIInChI=1S/C11H16N4OS.C7H11F3/c1-14(17)11(13)15-6-8(7-3-4-7)9(16-2)5-10(15)12;8-7(9,10)6-4-2-1-3-5-6/h5-7,12-13,17H,3-4H2,1-2H3;6H,1-5H2/b12-10+,13-11+;
InChIKeyHUCBGUQDICHWCC-BSENIABMSA-N
XLogP4.54
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 54.54
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-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The IUPAC name of 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane (CID 144721697) is 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane.
What is the SMILES notation for 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The canonical SMILES for 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane is FC(F)(F)C1CCCCC1.[H]/N=C(\N(C)S)n1cc(C2CC2)c(OC)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
The InChIKey is HUCBGUQDICHWCC-BSENIABMSA-N. The full InChI is InChI=1S/C11H16N4OS.C7H11F3/c1-14(17)11(13)15-6-8(7-3-4-7)9(16-2)5-10(15)12;8-7(9,10)6-4-2-1-3-5-6/h5-7,12-13,17H,3-4H2,1-2H3;6H,1-5H2/b12-10+,13-11+;.
What are the key properties of 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane?
5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane has a molecular weight of 404.50 g/mol, XLogP of 4.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-imino-4-methoxy-N-methyl-N-sulfanylpyridine-1-carboximidamide;trifluoromethylcyclohexane is sourced from PubChem (CID 144721697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).