4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide

C12H19N3OS — CID 113465915

IUPAC4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19N3OS/c1-5-6-7-8-13-11(16)9-10(12(2,3)4)14-15-17-9/h5-6H,7-8H2,1-4H3,(H,13,16)/b6-5+
InChIKeyAGBLJDNVXSTKLN-AATRIKPKSA-N
MW253.37 g/mol
LogP2.53
Rot. Bonds4

About 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide

4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide (PubChem CID 113465915) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
PubChem CID113465915
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
SMILESC/C=C/CCNC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C12H19N3OS/c1-5-6-7-8-13-11(16)9-10(12(2,3)4)14-15-17-9/h5-6H,7-8H2,1-4H3,(H,13,16)/b6-5+
InChIKeyAGBLJDNVXSTKLN-AATRIKPKSA-N
XLogP2.53
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide?
The IUPAC name of 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide (CID 113465915) is 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide is C/C=C/CCNC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide?
The InChIKey is AGBLJDNVXSTKLN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-5-6-7-8-13-11(16)9-10(12(2,3)4)14-15-17-9/h5-6H,7-8H2,1-4H3,(H,13,16)/b6-5+.
What are the key properties of 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide?
4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide has a molecular weight of 253.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide is sourced from PubChem (CID 113465915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).