3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole

C10H9IN2S — CID 102943686

IUPAC3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1cccc(Cc2nc(I)ns2)c1
InChIInChI=1S/C10H9IN2S/c1-7-3-2-4-8(5-7)6-9-12-10(11)13-14-9/h2-5H,6H2,1H3
InChIKeyXDCRVHIYZVGPON-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.04
Rot. Bonds2

About 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole

3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole (PubChem CID 102943686) has the molecular formula C10H9IN2S and a molecular weight of 316.17 g/mol. Its IUPAC name is 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
PubChem CID102943686
Molecular FormulaC10H9IN2S
Molecular Weight316.17 g/mol
Exact Mass315.95
IUPAC Name3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole
SMILESCc1cccc(Cc2nc(I)ns2)c1
InChIInChI=1S/C10H9IN2S/c1-7-3-2-4-8(5-7)6-9-12-10(11)13-14-9/h2-5H,6H2,1H3
InChIKeyXDCRVHIYZVGPON-UHFFFAOYSA-N
XLogP3.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2,5-dimethylphenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943649
5-[(3,4-dimethoxyphenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943641
1-iodo-3-[(3-methylphenyl)methyl]benzene
CID 155312038
5-(chloromethyl)-4-methyl-2-[(3-methylphenyl)methyl]-1,3-thiazole
CID 59823745
5-[(2,3-difluorophenyl)methyl]-3-iodo-1,2,4-thiadiazole
CID 102943566
2-[(3-methylphenyl)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
CID 64975201
3-[2-[(3-methylphenyl)methyl]-1,3-thiazol-4-yl]propan-1-amine
CID 115089230
N'-[3-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]ethane-1,2-diamine
CID 66879142
N-methyl-1-[2-[(3-methylphenyl)methyl]-1,3-thiazol-4-yl]propan-2-amine
CID 115089214
(3-methylphenyl)methanamine;hydrochloride
CID 18670917
4-chloro-6-cyclopropyl-5-iodo-2-[(3-methylphenyl)methyl]pyrimidine
CID 66292286
4-methyl-2-[(3-methylphenyl)methyl]-5-piperidin-4-yl-1,3-thiazole
CID 18187692

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole?
The IUPAC name of 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole (CID 102943686) is 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole?
The canonical SMILES for 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole is Cc1cccc(Cc2nc(I)ns2)c1.
What is the InChIKey of 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole?
The InChIKey is XDCRVHIYZVGPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2S/c1-7-3-2-4-8(5-7)6-9-12-10(11)13-14-9/h2-5H,6H2,1H3.
What are the key properties of 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole?
3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole has a molecular weight of 316.17 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(3-methylphenyl)methyl]-1,2,4-thiadiazole is sourced from PubChem (CID 102943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).