N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide

C12H14N4OS — CID 65205922

IUPACN-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H14N4OS/c1-2-10-11(18-16-15-10)12(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,17)
InChIKeySLDXSCUFWGPXED-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.61
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide

N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 65205922) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID65205922
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC NameN-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C12H14N4OS/c1-2-10-11(18-16-15-10)12(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,17)
InChIKeySLDXSCUFWGPXED-UHFFFAOYSA-N
XLogP1.61
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-amino-4-methoxyphenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 65205969
N-[[4-(chloromethyl)phenyl]methyl]-4-propylthiadiazole-5-carboxamide
CID 107233259
4-ethyl-N-[(1-methylpyrazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 47369409
N-[(3-acetamidophenyl)methyl]-4-ethylthiadiazole-5-carboxamide
CID 39573959
4-ethyl-N-[(2-fluorophenyl)methyl]thiadiazole-5-carboxamide
CID 18198095
4-ethyl-N-[[2-(methoxymethyl)phenyl]methyl]thiadiazole-5-carboxamide
CID 33067113
4-ethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]thiadiazole-5-carboxamide
CID 24668930
4-ethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thiadiazole-5-carboxamide
CID 37156613
4-ethyl-N-(4-phenylbutyl)thiadiazole-5-carboxamide
CID 24563625
N-[3-amino-2-[(4-fluorophenyl)methyl]-3-oxopropyl]-4-ethylthiadiazole-5-carboxamide
CID 56819872
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 9404499
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-ethylthiadiazole-5-carboxamide
CID 43045040

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide (CID 65205922) is N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is SLDXSCUFWGPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-2-10-11(18-16-15-10)12(17)14-7-8-3-5-9(13)6-4-8/h3-6H,2,7,13H2,1H3,(H,14,17).
What are the key properties of N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide?
N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 262.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 65205922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).