4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide

C13H25IN2OS — CID 153373819

IUPAC4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide
SMILESCSC(C)(C)CC(C)CN1CCN(C(=O)I)CC1
InChIInChI=1S/C13H25IN2OS/c1-11(9-13(2,3)18-4)10-15-5-7-16(8-6-15)12(14)17/h11H,5-10H2,1-4H3
InChIKeyNCTNMKAYKFRODL-UHFFFAOYSA-N
MW384.33 g/mol
LogP3.33
Rot. Bonds5

About 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide

4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide (PubChem CID 153373819) has the molecular formula C13H25IN2OS and a molecular weight of 384.33 g/mol. Its IUPAC name is 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide.

Molecular Properties

Compound Name4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide
PubChem CID153373819
Molecular FormulaC13H25IN2OS
Molecular Weight384.33 g/mol
Exact Mass384.07
IUPAC Name4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide
SMILESCSC(C)(C)CC(C)CN1CCN(C(=O)I)CC1
InChIInChI=1S/C13H25IN2OS/c1-11(9-13(2,3)18-4)10-15-5-7-16(8-6-15)12(14)17/h11H,5-10H2,1-4H3
InChIKeyNCTNMKAYKFRODL-UHFFFAOYSA-N
XLogP3.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide?
The IUPAC name of 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide (CID 153373819) is 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide.
What is the SMILES notation for 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide?
The canonical SMILES for 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide is CSC(C)(C)CC(C)CN1CCN(C(=O)I)CC1.
What is the InChIKey of 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide?
The InChIKey is NCTNMKAYKFRODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IN2OS/c1-11(9-13(2,3)18-4)10-15-5-7-16(8-6-15)12(14)17/h11H,5-10H2,1-4H3.
What are the key properties of 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide?
4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide has a molecular weight of 384.33 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-4-methylsulfanylpentyl)piperazine-1-carbonyl iodide is sourced from PubChem (CID 153373819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).