1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine

C15H22N2O2S — CID 104755032

IUPAC1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine
SMILESCNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-16-15(12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3
InChIKeyYXOQJRMJQAZYBH-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.86
Rot. Bonds6

About 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine

1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine (PubChem CID 104755032) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine
PubChem CID104755032
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine
SMILESCNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C15H22N2O2S/c1-16-15(12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3
InChIKeyYXOQJRMJQAZYBH-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine?
The IUPAC name of 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine (CID 104755032) is 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine.
What is the SMILES notation for 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine?
The canonical SMILES for 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine is CNC(CSc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine?
The InChIKey is YXOQJRMJQAZYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-16-15(12-5-3-2-4-6-12)11-20-14-9-7-13(8-10-14)17(18)19/h7-10,12,15-16H,2-6,11H2,1H3.
What are the key properties of 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine?
1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine has a molecular weight of 294.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine is sourced from PubChem (CID 104755032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).