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

C12H18N4OS — CID 65205672

IUPAC4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide
SMILESCCCN(CC#N)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H18N4OS/c1-5-7-16(8-6-13)11(17)9-10(12(2,3)4)14-15-18-9/h5,7-8H2,1-4H3
InChIKeyIRHCBWPGEQVAEO-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.21
Rot. Bonds4

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

4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide (PubChem CID 65205672) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide
PubChem CID65205672
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide
SMILESCCCN(CC#N)C(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H18N4OS/c1-5-7-16(8-6-13)11(17)9-10(12(2,3)4)14-15-18-9/h5,7-8H2,1-4H3
InChIKeyIRHCBWPGEQVAEO-UHFFFAOYSA-N
XLogP2.21
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.21
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-propylthiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide (CID 65205672) is 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide is CCCN(CC#N)C(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide?
The InChIKey is IRHCBWPGEQVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-5-7-16(8-6-13)11(17)9-10(12(2,3)4)14-15-18-9/h5,7-8H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide?
4-tert-butyl-N-(cyanomethyl)-N-propylthiadiazole-5-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.21, 4 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-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 65205672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).