4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide

C9H14IN3S — CID 65248714

IUPAC4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCn1cc(I)cn1)C(N)=S
InChIInChI=1S/C9H14IN3S/c1-9(2,8(11)14)3-4-13-6-7(10)5-12-13/h5-6H,3-4H2,1-2H3,(H2,11,14)
InChIKeyPFOLOCPDZFWGJJ-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.19
Rot. Bonds4

About 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide

4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide (PubChem CID 65248714) has the molecular formula C9H14IN3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide
PubChem CID65248714
Molecular FormulaC9H14IN3S
Molecular Weight323.20 g/mol
Exact Mass323.00
IUPAC Name4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide
SMILESCC(C)(CCn1cc(I)cn1)C(N)=S
InChIInChI=1S/C9H14IN3S/c1-9(2,8(11)14)3-4-13-6-7(10)5-12-13/h5-6H,3-4H2,1-2H3,(H2,11,14)
InChIKeyPFOLOCPDZFWGJJ-UHFFFAOYSA-N
XLogP2.19
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide?
The IUPAC name of 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide (CID 65248714) is 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide is CC(C)(CCn1cc(I)cn1)C(N)=S.
What is the InChIKey of 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide?
The InChIKey is PFOLOCPDZFWGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3S/c1-9(2,8(11)14)3-4-13-6-7(10)5-12-13/h5-6H,3-4H2,1-2H3,(H2,11,14).
What are the key properties of 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide?
4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide has a molecular weight of 323.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodopyrazol-1-yl)-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).