1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium

C18H21N2O2S+ — CID 134971653

IUPAC1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
SMILESCC/C(SCc1ccccc1)=[N+](\CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N2O2S/c1-3-18(23-14-15-8-6-5-7-9-15)19(4-2)16-10-12-17(13-11-16)20(21)22/h5-13H,3-4,14H2,1-2H3/q+1/b19-18-
InChIKeyKQMKNPBSOLMXLN-HNENSFHCSA-N
MW329.45 g/mol
LogP5.00
Rot. Bonds6

About 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium

1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium (PubChem CID 134971653) has the molecular formula C18H21N2O2S+ and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium.

Molecular Properties

Compound Name1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
PubChem CID134971653
Molecular FormulaC18H21N2O2S+
Molecular Weight329.45 g/mol
Exact Mass329.13
IUPAC Name1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium
SMILESCC/C(SCc1ccccc1)=[N+](\CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N2O2S/c1-3-18(23-14-15-8-6-5-7-9-15)19(4-2)16-10-12-17(13-11-16)20(21)22/h5-13H,3-4,14H2,1-2H3/q+1/b19-18-
InChIKeyKQMKNPBSOLMXLN-HNENSFHCSA-N
XLogP5.00
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium 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

N-[bis(benzylsulfanyl)methylidene]-4-nitrobenzenesulfonamide
CID 1250808
acetic acid;benzene;nitrobenzene;propane
CID 91358448
nitrobenzene;propanamide
CID 91549320
nitrobenzene;phenylmethanol
CID 160558550
iodomethane;molecular hydrogen;nitrobenzene;propane
CID 91104361
1-(hydroxysulfanylmethyl)-4-nitrobenzene
CID 163691163
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
benzyl(triethyl)azanium;4-nitrophenolate
CID 14915706
(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
CID 135003042
(3R,4R)-4-benzylsulfanyl-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 139116738

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium?
The IUPAC name of 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium (CID 134971653) is 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium.
What is the SMILES notation for 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium?
The canonical SMILES for 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium is CC/C(SCc1ccccc1)=[N+](\CC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium?
The InChIKey is KQMKNPBSOLMXLN-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21N2O2S/c1-3-18(23-14-15-8-6-5-7-9-15)19(4-2)16-10-12-17(13-11-16)20(21)22/h5-13H,3-4,14H2,1-2H3/q+1/b19-18-.
What are the key properties of 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium?
1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium has a molecular weight of 329.45 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylpropylidene-ethyl-(4-nitrophenyl)azanium is sourced from PubChem (CID 134971653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).