N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide

C11H12N4OS — CID 114208842

IUPACN-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide
SMILESC#CCN(CC#N)C(=O)c1snnc1CCC
InChIInChI=1S/C11H12N4OS/c1-3-5-9-10(17-14-13-9)11(16)15(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3
InChIKeyRRUFBQNBHSDQRO-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.09
Rot. Bonds5

About N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide

N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide (PubChem CID 114208842) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide
PubChem CID114208842
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC NameN-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide
SMILESC#CCN(CC#N)C(=O)c1snnc1CCC
InChIInChI=1S/C11H12N4OS/c1-3-5-9-10(17-14-13-9)11(16)15(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3
InChIKeyRRUFBQNBHSDQRO-UHFFFAOYSA-N
XLogP1.09
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide?
The IUPAC name of N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide (CID 114208842) is N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide?
The canonical SMILES for N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide is C#CCN(CC#N)C(=O)c1snnc1CCC.
What is the InChIKey of N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide?
The InChIKey is RRUFBQNBHSDQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-3-5-9-10(17-14-13-9)11(16)15(7-4-2)8-6-12/h2H,3,5,7-8H2,1H3.
What are the key properties of N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide?
N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide has a molecular weight of 248.31 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-propyl-N-prop-2-ynylthiadiazole-5-carboxamide is sourced from PubChem (CID 114208842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).