5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide

C9H16N4OS — CID 68832852

IUPAC5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(C)c1nnc(C(N)=O)s1
InChIInChI=1S/C9H16N4OS/c1-3-4-5-11-6(2)8-12-13-9(15-8)7(10)14/h6,11H,3-5H2,1-2H3,(H2,10,14)
InChIKeyRAXVTEPIYNWPEH-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.09
Rot. Bonds6

About 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide

5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 68832852) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID68832852
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(C)c1nnc(C(N)=O)s1
InChIInChI=1S/C9H16N4OS/c1-3-4-5-11-6(2)8-12-13-9(15-8)7(10)14/h6,11H,3-5H2,1-2H3,(H2,10,14)
InChIKeyRAXVTEPIYNWPEH-UHFFFAOYSA-N
XLogP1.09
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 68832852) is 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide is CCCCNC(C)c1nnc(C(N)=O)s1.
What is the InChIKey of 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RAXVTEPIYNWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-3-4-5-11-6(2)8-12-13-9(15-8)7(10)14/h6,11H,3-5H2,1-2H3,(H2,10,14).
What are the key properties of 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 228.32 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(butylamino)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 68832852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).