N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine

C8H10N2O3S — CID 91145865

IUPACN-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine
SMILESC=S(=O)(NC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O3S/c1-9-14(2,13)8-5-3-7(4-6-8)10(11)12/h3-6H,2H2,1H3,(H,9,13)
InChIKeyGMPZNWGKVFHIPY-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.80
Rot. Bonds3

About N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine

N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine (PubChem CID 91145865) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine.

Molecular Properties

Compound NameN-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine
PubChem CID91145865
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC NameN-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine
SMILESC=S(=O)(NC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O3S/c1-9-14(2,13)8-5-3-7(4-6-8)10(11)12/h3-6H,2H2,1H3,(H,9,13)
InChIKeyGMPZNWGKVFHIPY-UHFFFAOYSA-N
XLogP0.80
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)-methylidene-oxo-λ6-sulfanyl]-4-(4-nitrophenoxy)aniline
CID 58834893
difluoro-methyl-(4-nitrophenyl)-λ4-sulfane
CID 174821452
4-nitrobenzenesulfonic acid
CID 160847002
cesium 4-nitrobenzenesulfonate
CID 101283504
(4-nitrophenyl)sulfonylchloranium
CID 23587686
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
CID 87359197
CID 87359197
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-methoxy-4-nitrobenzenesulfonamide
CID 56777248
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
CID 143417707

Frequently Asked Questions

What is the IUPAC name of N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine?
The IUPAC name of N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine (CID 91145865) is N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine.
What is the SMILES notation for N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine?
The canonical SMILES for N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine is C=S(=O)(NC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine?
The InChIKey is GMPZNWGKVFHIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-9-14(2,13)8-5-3-7(4-6-8)10(11)12/h3-6H,2H2,1H3,(H,9,13).
What are the key properties of N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine?
N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine has a molecular weight of 214.25 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methylidene-(4-nitrophenyl)-oxo-λ6-sulfanyl]methanamine is sourced from PubChem (CID 91145865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).