5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine

C8H10Cl3N5S2 — CID 157328580

IUPAC5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CCl)ns1.ClCc1nsc(Cl)n1
InChIInChI=1S/C5H8ClN3S.C3H2Cl2N2S/c1-9(2)5-7-4(3-6)8-10-5;4-1-2-6-3(5)8-7-2/h3H2,1-2H3;1H2
InChIKeyBFABHXKUKMOCQM-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.27
Rot. Bonds3

About 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine

5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine (PubChem CID 157328580) has the molecular formula C8H10Cl3N5S2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
PubChem CID157328580
Molecular FormulaC8H10Cl3N5S2
Molecular Weight346.70 g/mol
Exact Mass344.94
IUPAC Name5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCN(C)c1nc(CCl)ns1.ClCc1nsc(Cl)n1
InChIInChI=1S/C5H8ClN3S.C3H2Cl2N2S/c1-9(2)5-7-4(3-6)8-10-5;4-1-2-6-3(5)8-7-2/h3H2,1-2H3;1H2
InChIKeyBFABHXKUKMOCQM-UHFFFAOYSA-N
XLogP3.27
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-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 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine (CID 157328580) is 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine is CN(C)c1nc(CCl)ns1.ClCc1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is BFABHXKUKMOCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClN3S.C3H2Cl2N2S/c1-9(2)5-7-4(3-6)8-10-5;4-1-2-6-3(5)8-7-2/h3H2,1-2H3;1H2.
What are the key properties of 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 346.70 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(chloromethyl)-1,2,4-thiadiazole;3-(chloromethyl)-N,N-dimethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 157328580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).