N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline

C18H17N5O2S — CID 5182249

IUPACN,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
SMILESCN(C)c1ccc(C=Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C18H17N5O2S/c1-22(2)15-7-5-14(6-8-15)12-19-18-21-20-17(26-18)11-13-3-9-16(10-4-13)23(24)25/h3-10,12H,11H2,1-2H3
InChIKeySLBJPASEHAOGHQ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.85
Rot. Bonds6

About N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline

N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline (PubChem CID 5182249) has the molecular formula C18H17N5O2S and a molecular weight of 367.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
PubChem CID5182249
Molecular FormulaC18H17N5O2S
Molecular Weight367.43 g/mol
Exact Mass367.11
IUPAC NameN,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline
SMILESCN(C)c1ccc(C=Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C18H17N5O2S/c1-22(2)15-7-5-14(6-8-15)12-19-18-21-20-17(26-18)11-13-3-9-16(10-4-13)23(24)25/h3-10,12H,11H2,1-2H3
InChIKeySLBJPASEHAOGHQ-UHFFFAOYSA-N
XLogP3.85
TPSA84.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline 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-[5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)methanimine
CID 163203810
2-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-one
CID 14686834
(Z)-1-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)methanimine
CID 5365306
(5E)-3-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713093
N,N-dimethyl-4-[(E)-2-[5-[5-[(E)-2-(4-nitrophenyl)ethenyl]thiophen-2-yl]sulfanylthiophen-2-yl]ethenyl]aniline
CID 10696425
4-[(E)-[2-ethyl-3-[(E)-(4-nitrophenyl)methylideneamino]imidazol-3-ium-1-yl]iminomethyl]-N,N-dimethylaniline chloride
CID 88629455
N,N-dimethyl-4-[4-methyl-5-(4-nitrophenyl)-1,3-thiazol-2-yl]aniline
CID 13443930
(Z)-1-(4-ethylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)methanimine
CID 122714097
4-[(4,5-dimethyl-1,3-thiazol-2-yl)iminomethyl]-N,N-dimethylaniline
CID 3299411
4-(dimethylamino)benzaldehyde;(4-nitrophenyl)hydrazine
CID 87898824
1-(4-methylphenyl)-3-[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1320470
N-[[4-(dimethylamino)phenyl]methylideneamino]-2-(4-nitrophenoxy)acetamide
CID 909373

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline (CID 5182249) is N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline is CN(C)c1ccc(C=Nc2nnc(Cc3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline?
The InChIKey is SLBJPASEHAOGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S/c1-22(2)15-7-5-14(6-8-15)12-19-18-21-20-17(26-18)11-13-3-9-16(10-4-13)23(24)25/h3-10,12H,11H2,1-2H3.
What are the key properties of N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline?
N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline has a molecular weight of 367.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[5-[(4-nitrophenyl)methyl]-1,3,4-thiadiazol-2-yl]iminomethyl]aniline is sourced from PubChem (CID 5182249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).