N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide

C9H12N4OS — CID 65204219

IUPACN-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCC#N
InChIInChI=1S/C9H12N4OS/c1-6(2)7-8(15-13-12-7)9(14)11-5-3-4-10/h6H,3,5H2,1-2H3,(H,11,14)
InChIKeyQBPYAJXXUAADMW-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.30
Rot. Bonds4

About N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65204219) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65204219
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC NameN-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCC#N
InChIInChI=1S/C9H12N4OS/c1-6(2)7-8(15-13-12-7)9(14)11-5-3-4-10/h6H,3,5H2,1-2H3,(H,11,14)
InChIKeyQBPYAJXXUAADMW-UHFFFAOYSA-N
XLogP1.30
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 65204219) is N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is QBPYAJXXUAADMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-6(2)7-8(15-13-12-7)9(14)11-5-3-4-10/h6H,3,5H2,1-2H3,(H,11,14).
What are the key properties of N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 224.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65204219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).