N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine

C9H13IN2S2 — CID 130541239

IUPACN-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine
SMILESIc1cnc(CNC2CCSCC2)s1
InChIInChI=1S/C9H13IN2S2/c10-8-5-12-9(14-8)6-11-7-1-3-13-4-2-7/h5,7,11H,1-4,6H2
InChIKeyVZJHOSSCEOTXBB-UHFFFAOYSA-N
MW340.26 g/mol
LogP2.73
Rot. Bonds3

About N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine

N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine (PubChem CID 130541239) has the molecular formula C9H13IN2S2 and a molecular weight of 340.26 g/mol. Its IUPAC name is N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine.

Molecular Properties

Compound NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine
PubChem CID130541239
Molecular FormulaC9H13IN2S2
Molecular Weight340.26 g/mol
Exact Mass339.96
IUPAC NameN-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine
SMILESIc1cnc(CNC2CCSCC2)s1
InChIInChI=1S/C9H13IN2S2/c10-8-5-12-9(14-8)6-11-7-1-3-13-4-2-7/h5,7,11H,1-4,6H2
InChIKeyVZJHOSSCEOTXBB-UHFFFAOYSA-N
XLogP2.73
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-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 N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine?
The IUPAC name of N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine (CID 130541239) is N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine.
What is the SMILES notation for N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine?
The canonical SMILES for N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine is Ic1cnc(CNC2CCSCC2)s1.
What is the InChIKey of N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine?
The InChIKey is VZJHOSSCEOTXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2S2/c10-8-5-12-9(14-8)6-11-7-1-3-13-4-2-7/h5,7,11H,1-4,6H2.
What are the key properties of N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine?
N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine has a molecular weight of 340.26 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-iodo-1,3-thiazol-2-yl)methyl]thian-4-amine is sourced from PubChem (CID 130541239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).