N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline

C13H19N3O2S — CID 69221103

IUPACN-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
SMILESCNc1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2S/c1-14-12-9-11(3-4-13(12)16(17)18)19-10-5-7-15(2)8-6-10/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyWYJIDUDXNSWUCZ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.82
Rot. Bonds4

About N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline

N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline (PubChem CID 69221103) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline.

Molecular Properties

Compound NameN-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
PubChem CID69221103
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC NameN-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline
SMILESCNc1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O2S/c1-14-12-9-11(3-4-13(12)16(17)18)19-10-5-7-15(2)8-6-10/h3-4,9-10,14H,5-8H2,1-2H3
InChIKeyWYJIDUDXNSWUCZ-UHFFFAOYSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.82
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

CID 59768667
CID 59768667
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1-methyl-4-[(5-methyl-2-nitrophenyl)disulfanyl]piperidine
CID 54055265
1-methyl-4-(2-methyl-4-nitrophenyl)sulfanylpiperidine
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3-[(1-methylpiperidin-4-yl)amino]-4-nitrobenzoic acid
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5-cyclohexylsulfanyl-2-nitrobenzoic acid
CID 55025041
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
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3-N-methyl-1-N-[3-(3-methylimidazolidin-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 59915233

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline?
The IUPAC name of N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline (CID 69221103) is N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline.
What is the SMILES notation for N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline?
The canonical SMILES for N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline is CNc1cc(SC2CCN(C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline?
The InChIKey is WYJIDUDXNSWUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-14-12-9-11(3-4-13(12)16(17)18)19-10-5-7-15(2)8-6-10/h3-4,9-10,14H,5-8H2,1-2H3.
What are the key properties of N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline?
N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline has a molecular weight of 281.38 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(1-methylpiperidin-4-yl)sulfanyl-2-nitroaniline is sourced from PubChem (CID 69221103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).