(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine

C10H18FN3S — CID 153366867

IUPAC(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)SC)N1CC[C@H](C)[C@H](F)C1
InChIInChI=1S/C10H18FN3S/c1-7-3-4-14(6-8(7)11)9(12)5-10(13)15-2/h5,7-8,12H,3-4,6,13H2,1-2H3/b10-5+,12-9+/t7-,8+/m0/s1
InChIKeyRGFARRDWZHRADO-GYWYLQEMSA-N
MW231.34 g/mol
LogP1.81
Rot. Bonds2

About (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine

(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine (PubChem CID 153366867) has the molecular formula C10H18FN3S and a molecular weight of 231.34 g/mol. Its IUPAC name is (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine
PubChem CID153366867
Molecular FormulaC10H18FN3S
Molecular Weight231.34 g/mol
Exact Mass231.12
IUPAC Name(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine
SMILES[H]/N=C(\C=C(/N)SC)N1CC[C@H](C)[C@H](F)C1
InChIInChI=1S/C10H18FN3S/c1-7-3-4-14(6-8(7)11)9(12)5-10(13)15-2/h5,7-8,12H,3-4,6,13H2,1-2H3/b10-5+,12-9+/t7-,8+/m0/s1
InChIKeyRGFARRDWZHRADO-GYWYLQEMSA-N
XLogP1.81
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methylpiperidine-1-carboxylic acid
CID 87324536
2-amino-1-(3-fluoro-4-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 130635409
methyl 3-amino-3-methylsulfanylprop-2-enimidothioate
CID 71329952
1-[(Z)-3-aminoprop-2-enimidoyl]pyrrolidin-3-amine
CID 174194521
(3S)-3-fluoropyrrolidine-1-carboximidamide
CID 129494117
3-methylsulfanylpyrrolidine-1-carboximidamide
CID 130993566
azetidin-3-yl-(3-fluoro-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 130747930
(E)-3-(4-fluoropiperidin-1-yl)-3-(methylamino)prop-2-enimidoyl chloride
CID 137252703
N-(diaminomethylidene)-4-hydroxy-3-methylpiperidine-1-carboximidamide
CID 114679013
1-[(3R)-3-methylpyrrolidin-1-yl]ethanimine
CID 59072020
carbamimidoyl 2-(3-methylpyrrolidin-1-yl)-2-oxoethanimidothioate
CID 123270821
N-[1-[(Z)-3-aminoprop-2-enimidoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137095882

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine?
The IUPAC name of (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine (CID 153366867) is (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine.
What is the SMILES notation for (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine?
The canonical SMILES for (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine is [H]/N=C(\C=C(/N)SC)N1CC[C@H](C)[C@H](F)C1.
What is the InChIKey of (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine?
The InChIKey is RGFARRDWZHRADO-GYWYLQEMSA-N. The full InChI is InChI=1S/C10H18FN3S/c1-7-3-4-14(6-8(7)11)9(12)5-10(13)15-2/h5,7-8,12H,3-4,6,13H2,1-2H3/b10-5+,12-9+/t7-,8+/m0/s1.
What are the key properties of (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine?
(E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine has a molecular weight of 231.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3S,4S)-3-fluoro-4-methylpiperidin-1-yl]-3-imino-1-methylsulfanylprop-1-en-1-amine is sourced from PubChem (CID 153366867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).