N-methyl-2-nitro-4-propylsulfanylaniline

C10H14N2O2S — CID 91622419

IUPACN-methyl-2-nitro-4-propylsulfanylaniline
SMILESCCCSc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-3-6-15-8-4-5-9(11-2)10(7-8)12(13)14/h4-5,7,11H,3,6H2,1-2H3
InChIKeyWBOISOXOCQOBAP-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.14
Rot. Bonds5

About N-methyl-2-nitro-4-propylsulfanylaniline

N-methyl-2-nitro-4-propylsulfanylaniline (PubChem CID 91622419) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-methyl-2-nitro-4-propylsulfanylaniline.

Molecular Properties

Compound NameN-methyl-2-nitro-4-propylsulfanylaniline
PubChem CID91622419
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-methyl-2-nitro-4-propylsulfanylaniline
SMILESCCCSc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-3-6-15-8-4-5-9(11-2)10(7-8)12(13)14/h4-5,7,11H,3,6H2,1-2H3
InChIKeyWBOISOXOCQOBAP-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 53.14
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

S-[4-(methylamino)-3-nitrophenyl]thiohydroxylamine
CID 134333717
2-methoxy-1-nitro-4-propylsulfanylbenzene
CID 15144725
4-(methylamino)-3-nitrobenzenethiol
CID 91728145
ethyl-dihydroxy-[4-(methylamino)-3-nitrophenyl]azanium
CID 54280131
4-(methylamino)-3-nitrophenol
CID 22832045
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
5-bromo-N-(2-nitro-5-propylsulfanylphenyl)pyridine-3-carboxamide
CID 4677106
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-4-propylsulfanylaniline?
The IUPAC name of N-methyl-2-nitro-4-propylsulfanylaniline (CID 91622419) is N-methyl-2-nitro-4-propylsulfanylaniline.
What is the SMILES notation for N-methyl-2-nitro-4-propylsulfanylaniline?
The canonical SMILES for N-methyl-2-nitro-4-propylsulfanylaniline is CCCSc1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-2-nitro-4-propylsulfanylaniline?
The InChIKey is WBOISOXOCQOBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-6-15-8-4-5-9(11-2)10(7-8)12(13)14/h4-5,7,11H,3,6H2,1-2H3.
What are the key properties of N-methyl-2-nitro-4-propylsulfanylaniline?
N-methyl-2-nitro-4-propylsulfanylaniline has a molecular weight of 226.30 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-4-propylsulfanylaniline is sourced from PubChem (CID 91622419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).