N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline

C16H24N2O2S — CID 63484994

IUPACN-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSC1CCCC(C)C1
InChIInChI=1S/C16H24N2O2S/c1-3-17-16-8-7-14(18(19)20)10-13(16)11-21-15-6-4-5-12(2)9-15/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3
InChIKeyRAPGDNAPUAYNDD-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.84
Rot. Bonds6

About N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline

N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline (PubChem CID 63484994) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
PubChem CID63484994
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1CSC1CCCC(C)C1
InChIInChI=1S/C16H24N2O2S/c1-3-17-16-8-7-14(18(19)20)10-13(16)11-21-15-6-4-5-12(2)9-15/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3
InChIKeyRAPGDNAPUAYNDD-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.84
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

N-ethyl-2-[(3-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62183905
N-ethyl-2-[(4-methylpiperidin-1-yl)methyl]-4-nitroaniline
CID 62178916
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
2-(cyclopentylsulfanylmethyl)-4-nitroaniline
CID 63115900
N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
CID 62189336
2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
CID 107352739
N-cyclobutyl-2-(ethylamino)-4-nitrobenzenesulfonamide
CID 62413872
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
2-[(dipropylamino)methyl]-N-ethyl-4-nitroaniline
CID 62183553
1-[[2-(ethylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 62207983
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
N-ethyl-2-(1H-imidazol-2-ylsulfanylmethyl)-4-nitroaniline
CID 107782257

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline?
The IUPAC name of N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline (CID 63484994) is N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline?
The canonical SMILES for N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1CSC1CCCC(C)C1.
What is the InChIKey of N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline?
The InChIKey is RAPGDNAPUAYNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-17-16-8-7-14(18(19)20)10-13(16)11-21-15-6-4-5-12(2)9-15/h7-8,10,12,15,17H,3-6,9,11H2,1-2H3.
What are the key properties of N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline?
N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline has a molecular weight of 308.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-methylcyclohexyl)sulfanylmethyl]-4-nitroaniline is sourced from PubChem (CID 63484994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).