5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole

C9H8IN3S — CID 59050175

IUPAC5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole
SMILES[C-]#[N+]c1c(I)sc2cn(C(C)C)nc12
InChIInChI=1S/C9H8IN3S/c1-5(2)13-4-6-7(12-13)8(11-3)9(10)14-6/h4-5H,1-2H3
InChIKeyUFNRTFKPXMIWJP-UHFFFAOYSA-N
MW317.16 g/mol
LogP3.83
Rot. Bonds1

About 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole

5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole (PubChem CID 59050175) has the molecular formula C9H8IN3S and a molecular weight of 317.16 g/mol. Its IUPAC name is 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole.

Molecular Properties

Compound Name5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole
PubChem CID59050175
Molecular FormulaC9H8IN3S
Molecular Weight317.16 g/mol
Exact Mass316.95
IUPAC Name5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole
SMILES[C-]#[N+]c1c(I)sc2cn(C(C)C)nc12
InChIInChI=1S/C9H8IN3S/c1-5(2)13-4-6-7(12-13)8(11-3)9(10)14-6/h4-5H,1-2H3
InChIKeyUFNRTFKPXMIWJP-UHFFFAOYSA-N
XLogP3.83
TPSA22.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole?
The IUPAC name of 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole (CID 59050175) is 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole.
What is the SMILES notation for 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole?
The canonical SMILES for 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole is [C-]#[N+]c1c(I)sc2cn(C(C)C)nc12.
What is the InChIKey of 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole?
The InChIKey is UFNRTFKPXMIWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN3S/c1-5(2)13-4-6-7(12-13)8(11-3)9(10)14-6/h4-5H,1-2H3.
What are the key properties of 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole?
5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole has a molecular weight of 317.16 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-isocyano-2-propan-2-ylthieno[3,2-c]pyrazole is sourced from PubChem (CID 59050175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).