3-methylsulfanyl-5-nitro-N-propylaniline

C10H14N2O2S — CID 80885666

IUPAC3-methylsulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(SC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-3-4-11-8-5-9(12(13)14)7-10(6-8)15-2/h5-7,11H,3-4H2,1-2H3
InChIKeyXTXXMCSPVVTCII-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.14
Rot. Bonds5

About 3-methylsulfanyl-5-nitro-N-propylaniline

3-methylsulfanyl-5-nitro-N-propylaniline (PubChem CID 80885666) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methylsulfanyl-5-nitro-N-propylaniline.

Molecular Properties

Compound Name3-methylsulfanyl-5-nitro-N-propylaniline
PubChem CID80885666
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name3-methylsulfanyl-5-nitro-N-propylaniline
SMILESCCCNc1cc(SC)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-3-4-11-8-5-9(12(13)14)7-10(6-8)15-2/h5-7,11H,3-4H2,1-2H3
InChIKeyXTXXMCSPVVTCII-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

3-ethylsulfanyl-5-nitro-N-propylaniline
CID 80888712
2-[3-nitro-5-(propylamino)anilino]ethanol
CID 80766320
3-(4-methylpyrimidin-2-yl)sulfanyl-5-nitro-N-propylaniline
CID 80883824
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
N-ethyl-3-nitro-5-propylsulfanylaniline
CID 80888355
3-N-(3-methylcyclopentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 114542063
4-methyl-3-[3-nitro-5-(propylamino)phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 80883777
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
N-[2-[3-nitro-5-(propylamino)anilino]ethyl]acetamide
CID 80788354
5-nitro-1-N-propyl-3-N-(2,2,3,3-tetramethylcyclopropyl)benzene-1,3-diamine
CID 80834967
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-nitro-N-propylaniline?
The IUPAC name of 3-methylsulfanyl-5-nitro-N-propylaniline (CID 80885666) is 3-methylsulfanyl-5-nitro-N-propylaniline.
What is the SMILES notation for 3-methylsulfanyl-5-nitro-N-propylaniline?
The canonical SMILES for 3-methylsulfanyl-5-nitro-N-propylaniline is CCCNc1cc(SC)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfanyl-5-nitro-N-propylaniline?
The InChIKey is XTXXMCSPVVTCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-3-4-11-8-5-9(12(13)14)7-10(6-8)15-2/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 3-methylsulfanyl-5-nitro-N-propylaniline?
3-methylsulfanyl-5-nitro-N-propylaniline 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 3-methylsulfanyl-5-nitro-N-propylaniline is sourced from PubChem (CID 80885666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).