1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine

C10H16IN3S — CID 79948546

IUPAC1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine
SMILESCC1(C)CCSCC1n1ncc(I)c1N
InChIInChI=1S/C10H16IN3S/c1-10(2)3-4-15-6-8(10)14-9(12)7(11)5-13-14/h5,8H,3-4,6,12H2,1-2H3
InChIKeyOLMBNVCCARHRGV-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.77
Rot. Bonds1

About 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine

1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine (PubChem CID 79948546) has the molecular formula C10H16IN3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine.

Molecular Properties

Compound Name1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine
PubChem CID79948546
Molecular FormulaC10H16IN3S
Molecular Weight337.23 g/mol
Exact Mass337.01
IUPAC Name1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine
SMILESCC1(C)CCSCC1n1ncc(I)c1N
InChIInChI=1S/C10H16IN3S/c1-10(2)3-4-15-6-8(10)14-9(12)7(11)5-13-14/h5,8H,3-4,6,12H2,1-2H3
InChIKeyOLMBNVCCARHRGV-UHFFFAOYSA-N
XLogP2.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine 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 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine?
The IUPAC name of 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine (CID 79948546) is 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine.
What is the SMILES notation for 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine?
The canonical SMILES for 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine is CC1(C)CCSCC1n1ncc(I)c1N.
What is the InChIKey of 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine?
The InChIKey is OLMBNVCCARHRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16IN3S/c1-10(2)3-4-15-6-8(10)14-9(12)7(11)5-13-14/h5,8H,3-4,6,12H2,1-2H3.
What are the key properties of 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine?
1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine has a molecular weight of 337.23 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylthian-3-yl)-4-iodopyrazol-5-amine is sourced from PubChem (CID 79948546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).