[4-(2-nitrophenyl)sulfanylphenyl]methanamine

C13H12N2O2S — CID 63807472

IUPAC[4-(2-nitrophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9,14H2
InChIKeyIFYWHVIEEAYHIJ-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.20
Rot. Bonds4

About [4-(2-nitrophenyl)sulfanylphenyl]methanamine

[4-(2-nitrophenyl)sulfanylphenyl]methanamine (PubChem CID 63807472) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is [4-(2-nitrophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[4-(2-nitrophenyl)sulfanylphenyl]methanamine
PubChem CID63807472
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name[4-(2-nitrophenyl)sulfanylphenyl]methanamine
SMILESNCc1ccc(Sc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9,14H2
InChIKeyIFYWHVIEEAYHIJ-UHFFFAOYSA-N
XLogP3.20
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.20
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 [4-(2-nitrophenyl)sulfanylphenyl]methanamine 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-(chloromethyl)phenyl]sulfanyl-2-nitrobenzene
CID 91880583
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
1-bromo-7-(2-nitrophenyl)sulfanylnaphthalene
CID 168807360
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139
1-chloro-2-iodo-4-(2-nitrophenyl)sulfanylbenzene
CID 91875663
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
1-fluoro-2-nitro-3-(2-nitrophenyl)sulfanylbenzene
CID 62690853
[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
CID 63808882
[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
CID 63809067

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [4-(2-nitrophenyl)sulfanylphenyl]methanamine (CID 63807472) is [4-(2-nitrophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [4-(2-nitrophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [4-(2-nitrophenyl)sulfanylphenyl]methanamine is NCc1ccc(Sc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(2-nitrophenyl)sulfanylphenyl]methanamine?
The InChIKey is IFYWHVIEEAYHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-10-5-7-11(8-6-10)18-13-4-2-1-3-12(13)15(16)17/h1-8H,9,14H2.
What are the key properties of [4-(2-nitrophenyl)sulfanylphenyl]methanamine?
[4-(2-nitrophenyl)sulfanylphenyl]methanamine has a molecular weight of 260.32 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 63807472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).