4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide

C11H16N4OS — CID 65205620

IUPAC4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide
SMILESCCN(CC#N)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C11H16N4OS/c1-5-15(7-6-12)10(16)8-9(11(2,3)4)13-14-17-8/h5,7H2,1-4H3
InChIKeySDWNTCFFSWBKMN-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.82
Rot. Bonds3

About 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide

4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide (PubChem CID 65205620) has the molecular formula C11H16N4OS and a molecular weight of 252.34 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide
PubChem CID65205620
Molecular FormulaC11H16N4OS
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide
SMILESCCN(CC#N)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C11H16N4OS/c1-5-15(7-6-12)10(16)8-9(11(2,3)4)13-14-17-8/h5,7H2,1-4H3
InChIKeySDWNTCFFSWBKMN-UHFFFAOYSA-N
XLogP1.82
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide (CID 65205620) is 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide is CCN(CC#N)C(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide?
The InChIKey is SDWNTCFFSWBKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4OS/c1-5-15(7-6-12)10(16)8-9(11(2,3)4)13-14-17-8/h5,7H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide?
4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide has a molecular weight of 252.34 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(cyanomethyl)-N-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 65205620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).