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

C10H16IN3OS — CID 106846443

IUPACN-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCCCI
InChIInChI=1S/C10H16IN3OS/c1-7(2)8-9(16-14-13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyVAGLLKUONOLVFJ-UHFFFAOYSA-N
MW353.23 g/mol
LogP2.61
Rot. Bonds6

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

N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 106846443) has the molecular formula C10H16IN3OS and a molecular weight of 353.23 g/mol. Its IUPAC name is N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID106846443
Molecular FormulaC10H16IN3OS
Molecular Weight353.23 g/mol
Exact Mass353.01
IUPAC NameN-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCCCI
InChIInChI=1S/C10H16IN3OS/c1-7(2)8-9(16-14-13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyVAGLLKUONOLVFJ-UHFFFAOYSA-N
XLogP2.61
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 106846443) is N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCCCCI.
What is the InChIKey of N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is VAGLLKUONOLVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3OS/c1-7(2)8-9(16-14-13-8)10(15)12-6-4-3-5-11/h7H,3-6H2,1-2H3,(H,12,15).
What are the key properties of N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 353.23 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 106846443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).