(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine

C13H17FN2S — CID 171097158

IUPAC(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine
SMILESCC(C)(C)S/N=C/c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C13H17FN2S/c1-13(2,3)17-15-8-10-6-7-11(9-4-5-9)12(14)16-10/h6-9H,4-5H2,1-3H3/b15-8+
InChIKeyYDTNXHWIANWHMC-OVCLIPMQSA-N
MW252.36 g/mol
LogP3.96
Rot. Bonds3

About (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine

(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine (PubChem CID 171097158) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine.

Molecular Properties

Compound Name(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine
PubChem CID171097158
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine
SMILESCC(C)(C)S/N=C/c1ccc(C2CC2)c(F)n1
InChIInChI=1S/C13H17FN2S/c1-13(2,3)17-15-8-10-6-7-11(9-4-5-9)12(14)16-10/h6-9H,4-5H2,1-3H3/b15-8+
InChIKeyYDTNXHWIANWHMC-OVCLIPMQSA-N
XLogP3.96
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-6-ethyl-2-fluoropyridine
CID 165140401
3-(3,3-difluorocyclobutyl)-6-ethenyl-2-fluoropyridine
CID 165139770
(S)-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-2-methylpropane-2-sulfinamide
CID 165138604
(Z)-N-tert-butylsulfanyl-1-(3,6-dibromo-2-pyridinyl)methanimine
CID 134275991
1-tert-butyl-8-cyclopropylnaphthalene
CID 156665597
1-(5-cyclopropyl-6-fluoro-2-pyridinyl)-N-methyl-1-phenylmethanamine
CID 171097149
4-cyclopropyl-3-fluorophenol
CID 83131228
(8-cyclopropylnaphthalen-1-yl)-trimethylstannane
CID 164534847
5-cyclopropyl-6-methylpyridin-2-amine
CID 79048984
7-cyclopropyl-4-methylsulfanyl-2,1,3-benzothiadiazole
CID 157433230
2-bromo-6-tert-butyl-3-cyclopropyl-5-fluoropyridine
CID 147167508
6-chloro-2-fluoro-3-[4-(4-pentylphenyl)cyclohexyl]pyridine
CID 19765668

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine?
The IUPAC name of (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine (CID 171097158) is (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine.
What is the SMILES notation for (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine?
The canonical SMILES for (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine is CC(C)(C)S/N=C/c1ccc(C2CC2)c(F)n1.
What is the InChIKey of (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine?
The InChIKey is YDTNXHWIANWHMC-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-13(2,3)17-15-8-10-6-7-11(9-4-5-9)12(14)16-10/h6-9H,4-5H2,1-3H3/b15-8+.
What are the key properties of (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine?
(E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine has a molecular weight of 252.36 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butylsulfanyl-1-(5-cyclopropyl-6-fluoro-2-pyridinyl)methanimine is sourced from PubChem (CID 171097158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).