4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline

C21H28N2O2S — CID 130303137

IUPAC4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(CC(C)C)c1ccc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O2S/c1-16(2)13-22(14-17(3)4)20-11-10-19(12-21(20)23(24)25)26-15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyUBOJXUKJLVZUGO-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.01
Rot. Bonds9

About 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline

4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline (PubChem CID 130303137) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
PubChem CID130303137
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline
SMILESCC(C)CN(CC(C)C)c1ccc(SCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N2O2S/c1-16(2)13-22(14-17(3)4)20-11-10-19(12-21(20)23(24)25)26-15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyUBOJXUKJLVZUGO-UHFFFAOYSA-N
XLogP6.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
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-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
4-benzylsulfanyl-N,N-diethyl-2,6-dinitrobenzamide
CID 5209734
(E)-3-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]-2-methylprop-2-enoic acid
CID 90457140
4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
3-[2-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]ethoxy]butanoic acid
CID 175218800
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
1-[4-[ethyl(2-methylpropyl)amino]-3-nitrophenyl]ethanone
CID 43247588
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 63462031
4-benzylsulfanyl-2,6-dinitro-N-phenylbenzamide
CID 10835328
N-benzyl-4-benzylsulfanyl-2,6-dinitrobenzamide
CID 10693566
1-[4-[bis(2-methylpropyl)amino]-3-nitrophenyl]cyclobutane-1-carbonitrile
CID 130331335
2-benzylsulfanyl-4-(4-methoxyphenoxy)-1-nitrobenzene
CID 155676069

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline?
The IUPAC name of 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline (CID 130303137) is 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline.
What is the SMILES notation for 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline?
The canonical SMILES for 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline is CC(C)CN(CC(C)C)c1ccc(SCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline?
The InChIKey is UBOJXUKJLVZUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-16(2)13-22(14-17(3)4)20-11-10-19(12-21(20)23(24)25)26-15-18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline?
4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline has a molecular weight of 372.53 g/mol, XLogP of 6.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N,N-bis(2-methylpropyl)-2-nitroaniline is sourced from PubChem (CID 130303137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).