5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide

C17H23F3N4OS — CID 144721515

IUPAC5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2(C(F)(F)F)CCCC2)c/c1=N\[H]
InChIInChI=1S/C17H23F3N4OS/c1-23(26)15(22)24-9-12(11-4-5-11)13(8-14(24)21)25-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21-22,26H,2-7,10H2,1H3/b21-14+,22-15+
InChIKeyCWBJTJMKNRBZSW-NNFYUIBOSA-N
MW388.46 g/mol
LogP3.91
Rot. Bonds4

About 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide

5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide (PubChem CID 144721515) has the molecular formula C17H23F3N4OS and a molecular weight of 388.46 g/mol. Its IUPAC name is 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
PubChem CID144721515
Molecular FormulaC17H23F3N4OS
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Name5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide
SMILES[H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2(C(F)(F)F)CCCC2)c/c1=N\[H]
InChIInChI=1S/C17H23F3N4OS/c1-23(26)15(22)24-9-12(11-4-5-11)13(8-14(24)21)25-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21-22,26H,2-7,10H2,1H3/b21-14+,22-15+
InChIKeyCWBJTJMKNRBZSW-NNFYUIBOSA-N
XLogP3.91
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.91
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-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The IUPAC name of 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide (CID 144721515) is 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The canonical SMILES for 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide is [H]/N=C(\N(C)S)n1cc(C2CC2)c(OCC2(C(F)(F)F)CCCC2)c/c1=N\[H].
What is the InChIKey of 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
The InChIKey is CWBJTJMKNRBZSW-NNFYUIBOSA-N. The full InChI is InChI=1S/C17H23F3N4OS/c1-23(26)15(22)24-9-12(11-4-5-11)13(8-14(24)21)25-10-16(17(18,19)20)6-2-3-7-16/h8-9,11,21-22,26H,2-7,10H2,1H3/b21-14+,22-15+.
What are the key properties of 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide?
5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide has a molecular weight of 388.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-imino-N-methyl-N-sulfanyl-4-[[1-(trifluoromethyl)cyclopentyl]methoxy]pyridine-1-carboximidamide is sourced from PubChem (CID 144721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).