4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine

C9H14IN3S — CID 79957158

IUPAC4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine
SMILESCC1SCCCC1n1ncc(I)c1N
InChIInChI=1S/C9H14IN3S/c1-6-8(3-2-4-14-6)13-9(11)7(10)5-12-13/h5-6,8H,2-4,11H2,1H3
InChIKeyHODUWEGKEDRJTN-UHFFFAOYSA-N
MW323.20 g/mol
LogP2.53
Rot. Bonds1

About 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine

4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine (PubChem CID 79957158) has the molecular formula C9H14IN3S and a molecular weight of 323.20 g/mol. Its IUPAC name is 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine.

Molecular Properties

Compound Name4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine
PubChem CID79957158
Molecular FormulaC9H14IN3S
Molecular Weight323.20 g/mol
Exact Mass323.00
IUPAC Name4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine
SMILESCC1SCCCC1n1ncc(I)c1N
InChIInChI=1S/C9H14IN3S/c1-6-8(3-2-4-14-6)13-9(11)7(10)5-12-13/h5-6,8H,2-4,11H2,1H3
InChIKeyHODUWEGKEDRJTN-UHFFFAOYSA-N
XLogP2.53
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine?
The IUPAC name of 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine (CID 79957158) is 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine.
What is the SMILES notation for 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine?
The canonical SMILES for 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine is CC1SCCCC1n1ncc(I)c1N.
What is the InChIKey of 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine?
The InChIKey is HODUWEGKEDRJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3S/c1-6-8(3-2-4-14-6)13-9(11)7(10)5-12-13/h5-6,8H,2-4,11H2,1H3.
What are the key properties of 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine?
4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine has a molecular weight of 323.20 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-(2-methylthian-3-yl)pyrazol-5-amine is sourced from PubChem (CID 79957158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).