4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline

C14H16N2O3S — CID 43785550

IUPAC4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCSCc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H16N2O3S/c1-10-3-4-11(7-14(10)16(17)18)15-8-12-5-6-13(19-12)9-20-2/h3-7,15H,8-9H2,1-2H3
InChIKeyBJXIZDYPDCXYGN-UHFFFAOYSA-N
MW292.36 g/mol
LogP3.97
Rot. Bonds6

About 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline

4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline (PubChem CID 43785550) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline
PubChem CID43785550
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline
SMILESCSCc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)o1
InChIInChI=1S/C14H16N2O3S/c1-10-3-4-11(7-14(10)16(17)18)15-8-12-5-6-13(19-12)9-20-2/h3-7,15H,8-9H2,1-2H3
InChIKeyBJXIZDYPDCXYGN-UHFFFAOYSA-N
XLogP3.97
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 53.97
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

3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
3-N,3-N,4-trimethyl-1-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]benzene-1,3-diamine
CID 115376649
4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
CID 113220621
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
CID 43781463
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]phenol
CID 43771076
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline?
The IUPAC name of 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline (CID 43785550) is 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline.
What is the SMILES notation for 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline?
The canonical SMILES for 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline is CSCc1ccc(CNc2ccc(C)c([N+](=O)[O-])c2)o1.
What is the InChIKey of 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline?
The InChIKey is BJXIZDYPDCXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-10-3-4-11(7-14(10)16(17)18)15-8-12-5-6-13(19-12)9-20-2/h3-7,15H,8-9H2,1-2H3.
What are the key properties of 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline?
4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline has a molecular weight of 292.36 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-nitroaniline is sourced from PubChem (CID 43785550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).