1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine

C15H16N2O2S — CID 64611752

IUPAC1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(16)10-20-14-8-6-13(7-9-14)17(18)19/h2-9,15H,10,16H2,1H3
InChIKeyVLRJYNCRBITJJR-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.70
Rot. Bonds5

About 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine

1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine (PubChem CID 64611752) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
PubChem CID64611752
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
SMILESCc1ccc(C(N)CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(16)10-20-14-8-6-13(7-9-14)17(18)19/h2-9,15H,10,16H2,1H3
InChIKeyVLRJYNCRBITJJR-UHFFFAOYSA-N
XLogP3.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.70
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'}

Analyze 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-2-(4-methylsulfonylphenyl)sulfanylethanamine
CID 64628350
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine?
The IUPAC name of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine (CID 64611752) is 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine.
What is the SMILES notation for 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine?
The canonical SMILES for 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine is Cc1ccc(C(N)CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine?
The InChIKey is VLRJYNCRBITJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(16)10-20-14-8-6-13(7-9-14)17(18)19/h2-9,15H,10,16H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine?
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine has a molecular weight of 288.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine is sourced from PubChem (CID 64611752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).