N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine

C11H12N4O3S — CID 80608036

IUPACN-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O3S/c1-2-12-11-14-13-10(19-11)7-18-9-5-3-4-8(6-9)15(16)17/h3-6H,2,7H2,1H3,(H,12,14)
InChIKeyDIKFFHVIGSWUED-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.46
Rot. Bonds6

About N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine

N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine (PubChem CID 80608036) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
PubChem CID80608036
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC NameN-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(COc2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O3S/c1-2-12-11-14-13-10(19-11)7-18-9-5-3-4-8(6-9)15(16)17/h3-6H,2,7H2,1H3,(H,12,14)
InChIKeyDIKFFHVIGSWUED-UHFFFAOYSA-N
XLogP2.46
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine 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-ethyl-5-[(3-methylsulfonylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80614228
5-[(2,6-dichloro-4-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80602257
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
[5-[(3-ethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613704
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
[5-[(4-methoxy-3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 103202266
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-[5-[(2-fluorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 3148817
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine (CID 80608036) is N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(COc2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DIKFFHVIGSWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-2-12-11-14-13-10(19-11)7-18-9-5-3-4-8(6-9)15(16)17/h3-6H,2,7H2,1H3,(H,12,14).
What are the key properties of N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 280.31 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[(3-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80608036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).