[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine

C14H14N2O2S — CID 63808882

IUPAC[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
SMILESCc1cc(CN)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2S/c1-10-8-11(9-15)2-7-14(10)19-13-5-3-12(4-6-13)16(17)18/h2-8H,9,15H2,1H3
InChIKeyRZFBLIJODVQQNC-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.51
Rot. Bonds4

About [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine

[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine (PubChem CID 63808882) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine.

Molecular Properties

Compound Name[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
PubChem CID63808882
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
SMILESCc1cc(CN)ccc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O2S/c1-10-8-11(9-15)2-7-14(10)19-13-5-3-12(4-6-13)16(17)18/h2-8H,9,15H2,1H3
InChIKeyRZFBLIJODVQQNC-UHFFFAOYSA-N
XLogP3.51
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.51
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

2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
[3-chloro-4-(4-methylphenyl)sulfanylphenyl]methanamine
CID 63088855
2-methyl-4-(4-nitrophenyl)sulfanylphenol
CID 91879495

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine?
The IUPAC name of [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine (CID 63808882) is [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine.
What is the SMILES notation for [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine?
The canonical SMILES for [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine is Cc1cc(CN)ccc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine?
The InChIKey is RZFBLIJODVQQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-10-8-11(9-15)2-7-14(10)19-13-5-3-12(4-6-13)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine?
[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine has a molecular weight of 274.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine is sourced from PubChem (CID 63808882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).