N-methyl-3-nitro-5-propan-2-ylsulfanylaniline

C10H14N2O2S — CID 80885281

IUPACN-methyl-3-nitro-5-propan-2-ylsulfanylaniline
SMILESCNc1cc(SC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-7(2)15-10-5-8(11-3)4-9(6-10)12(13)14/h4-7,11H,1-3H3
InChIKeyDDBBWYGTYUXAJI-UHFFFAOYSA-N
MW226.30 g/mol
LogP3.14
Rot. Bonds4

About N-methyl-3-nitro-5-propan-2-ylsulfanylaniline

N-methyl-3-nitro-5-propan-2-ylsulfanylaniline (PubChem CID 80885281) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-methyl-3-nitro-5-propan-2-ylsulfanylaniline.

Molecular Properties

Compound NameN-methyl-3-nitro-5-propan-2-ylsulfanylaniline
PubChem CID80885281
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-methyl-3-nitro-5-propan-2-ylsulfanylaniline
SMILESCNc1cc(SC(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H14N2O2S/c1-7(2)15-10-5-8(11-3)4-9(6-10)12(13)14/h4-7,11H,1-3H3
InChIKeyDDBBWYGTYUXAJI-UHFFFAOYSA-N
XLogP3.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropane-1,2-diol
CID 80895510
1-N-methyl-3-N-(3-methylbutan-2-yl)-5-nitrobenzene-1,3-diamine
CID 80753774
(3-butan-2-ylsulfanyl-5-nitrophenyl)hydrazine
CID 80924770
3-[3-(methylamino)-5-nitrophenyl]sulfanylpropan-1-ol
CID 80890832
N-methyl-2-[3-(methylamino)-5-nitrophenyl]sulfanylacetamide
CID 114232329
1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
3-[2-(diethylamino)ethylsulfanyl]-N-methyl-5-nitroaniline
CID 80890196
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-nitro-5-propan-2-ylsulfanylaniline?
The IUPAC name of N-methyl-3-nitro-5-propan-2-ylsulfanylaniline (CID 80885281) is N-methyl-3-nitro-5-propan-2-ylsulfanylaniline.
What is the SMILES notation for N-methyl-3-nitro-5-propan-2-ylsulfanylaniline?
The canonical SMILES for N-methyl-3-nitro-5-propan-2-ylsulfanylaniline is CNc1cc(SC(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-3-nitro-5-propan-2-ylsulfanylaniline?
The InChIKey is DDBBWYGTYUXAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-7(2)15-10-5-8(11-3)4-9(6-10)12(13)14/h4-7,11H,1-3H3.
What are the key properties of N-methyl-3-nitro-5-propan-2-ylsulfanylaniline?
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline has a molecular weight of 226.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-nitro-5-propan-2-ylsulfanylaniline is sourced from PubChem (CID 80885281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).