N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline

C13H14N2O3S — CID 80892997

IUPACN-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
SMILESCCNc1cccc(SCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3S/c1-2-14-11-6-3-7-12(13(11)15(16)17)19-9-10-5-4-8-18-10/h3-8,14H,2,9H2,1H3
InChIKeyIPQZHMDWURLKFJ-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.91
Rot. Bonds6

About N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline

N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline (PubChem CID 80892997) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
PubChem CID80892997
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC NameN-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
SMILESCCNc1cccc(SCc2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3S/c1-2-14-11-6-3-7-12(13(11)15(16)17)19-9-10-5-4-8-18-10/h3-8,14H,2,9H2,1H3
InChIKeyIPQZHMDWURLKFJ-UHFFFAOYSA-N
XLogP3.91
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-butylsulfanyl-2-nitro-N-propylaniline
CID 80883975
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
N-ethyl-3-(2-ethylphenoxy)-2-nitroaniline
CID 80875743
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
3-(2-methylbutylsulfanyl)-2-nitro-N-propylaniline
CID 107765784

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline?
The IUPAC name of N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline (CID 80892997) is N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline?
The canonical SMILES for N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline is CCNc1cccc(SCc2ccco2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline?
The InChIKey is IPQZHMDWURLKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-14-11-6-3-7-12(13(11)15(16)17)19-9-10-5-4-8-18-10/h3-8,14H,2,9H2,1H3.
What are the key properties of N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline?
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline has a molecular weight of 278.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline is sourced from PubChem (CID 80892997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).