(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine

C11H13FN2S — CID 176707121

IUPAC(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=C\N)CSc1ccccc1F
InChIInChI=1S/C11H13FN2S/c1-14-7-9(6-13)8-15-11-5-3-2-4-10(11)12/h2-7H,8,13H2,1H3/b9-6+,14-7+
InChIKeyCTLGSWJKPRWOGU-GTXFBGKMSA-N
MW224.30 g/mol
LogP2.46
Rot. Bonds4

About (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine

(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine (PubChem CID 176707121) has the molecular formula C11H13FN2S and a molecular weight of 224.30 g/mol. Its IUPAC name is (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine
PubChem CID176707121
Molecular FormulaC11H13FN2S
Molecular Weight224.30 g/mol
Exact Mass224.08
IUPAC Name(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine
SMILESC/N=C/C(=C\N)CSc1ccccc1F
InChIInChI=1S/C11H13FN2S/c1-14-7-9(6-13)8-15-11-5-3-2-4-10(11)12/h2-7H,8,13H2,1H3/b9-6+,14-7+
InChIKeyCTLGSWJKPRWOGU-GTXFBGKMSA-N
XLogP2.46
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Fluoro-2-(4-fluorophenyl)sulfanyl-1,2-dihydropyrimidine
CID 173860002
N-[(Z)-1-(4-fluorophenyl)sulfanylbut-2-en-2-yl]propan-1-imine
CID 145145065

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine?
The IUPAC name of (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine (CID 176707121) is (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine.
What is the SMILES notation for (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine?
The canonical SMILES for (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine is C/N=C/C(=C\N)CSc1ccccc1F.
What is the InChIKey of (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine?
The InChIKey is CTLGSWJKPRWOGU-GTXFBGKMSA-N. The full InChI is InChI=1S/C11H13FN2S/c1-14-7-9(6-13)8-15-11-5-3-2-4-10(11)12/h2-7H,8,13H2,1H3/b9-6+,14-7+.
What are the key properties of (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine?
(E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine has a molecular weight of 224.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-fluorophenyl)sulfanylmethyl]-3-methyliminoprop-1-en-1-amine is sourced from PubChem (CID 176707121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).