(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine

C11H13FN2O2S — CID 154723314

IUPAC(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCc1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2S/c1-17-11(8-14(15)16)13-7-6-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3/b11-8+
InChIKeyLPUISPFRZUJJTF-DHZHZOJOSA-N
MW256.30 g/mol
LogP2.40
Rot. Bonds6

About (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine

(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine (PubChem CID 154723314) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
PubChem CID154723314
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCS/C(=C/[N+](=O)[O-])NCCc1ccc(F)cc1
InChIInChI=1S/C11H13FN2O2S/c1-17-11(8-14(15)16)13-7-6-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3/b11-8+
InChIKeyLPUISPFRZUJJTF-DHZHZOJOSA-N
XLogP2.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N'-bis[2-(4-methoxyphenyl)ethyl]-2-nitroethene-1,1-diamine
CID 141481307
[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
CID 70401206
2-[2-(4-fluorophenyl)ethylcarbamoyl]-3-methylbutanoic acid
CID 115186267
N-[2-(4-fluorophenyl)ethyl]butanamide
CID 773504
methyl 2-[2-(4-fluorophenyl)ethylamino]-2-oxoacetate
CID 112616592
3-amino-N-[2-(4-fluorophenyl)ethyl]-2,2,3-trimethylbutanamide
CID 65265022
(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086855
N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetamide
CID 4963446
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
N-[2-(4-fluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119675755
ethyl N-[2-(4-fluorophenyl)ethyl]carbamate
CID 52904890
N-[2-(4-fluorophenyl)ethyl]-2,2-dimethylbutanamide
CID 132962553

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine (CID 154723314) is (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine is CS/C(=C/[N+](=O)[O-])NCCc1ccc(F)cc1.
What is the InChIKey of (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is LPUISPFRZUJJTF-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-17-11(8-14(15)16)13-7-6-9-2-4-10(12)5-3-9/h2-5,8,13H,6-7H2,1H3/b11-8+.
What are the key properties of (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine?
(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 256.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 154723314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).