4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline

C15H18N2O3S — CID 62190177

IUPAC4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CSCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-7-16-14-6-5-12(9-15(14)17(18)19)10-21-11-13-4-3-8-20-13/h3-6,8-9,16H,2,7,10-11H2,1H3
InChIKeyIBNDTMXOUYQXFD-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.44
Rot. Bonds8

About 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline

4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline (PubChem CID 62190177) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
PubChem CID62190177
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline
SMILESCCCNc1ccc(CSCc2ccco2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N2O3S/c1-2-7-16-14-6-5-12(9-15(14)17(18)19)10-21-11-13-4-3-8-20-13/h3-6,8-9,16H,2,7,10-11H2,1H3
InChIKeyIBNDTMXOUYQXFD-UHFFFAOYSA-N
XLogP4.44
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.44
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

ethyl 2-[[3-nitro-4-(propylamino)phenyl]methylsulfanyl]acetate
CID 62187907
N-tert-butyl-4-[2-(furan-2-ylmethylsulfanyl)ethylamino]-3-nitrobenzenesulfonamide
CID 9113582
2-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
4-[[methyl(propyl)amino]methyl]-2-nitro-N-propylaniline
CID 62183615
2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
2-nitro-4-(propan-2-yloxymethyl)-N-propylaniline
CID 62194983
4-(2-ethoxyethoxymethyl)-2-nitro-N-propylaniline
CID 62195676
4-fluoro-N-(furan-2-ylmethyl)-2-nitroaniline
CID 43218082
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline?
The IUPAC name of 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline (CID 62190177) is 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline?
The canonical SMILES for 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline is CCCNc1ccc(CSCc2ccco2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline?
The InChIKey is IBNDTMXOUYQXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-2-7-16-14-6-5-12(9-15(14)17(18)19)10-21-11-13-4-3-8-20-13/h3-6,8-9,16H,2,7,10-11H2,1H3.
What are the key properties of 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline?
4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline has a molecular weight of 306.39 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanylmethyl)-2-nitro-N-propylaniline is sourced from PubChem (CID 62190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).