N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide

C7H10ClN3OS — CID 139991507

IUPACN-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CCl)ns1
InChIInChI=1S/C7H10ClN3OS/c1-4(2)6(12)10-7-9-5(3-8)11-13-7/h4H,3H2,1-2H3,(H,9,10,11,12)
InChIKeyFPDFHZXVEBGKKV-UHFFFAOYSA-N
MW219.70 g/mol
LogP1.87
Rot. Bonds3

About N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide

N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide (PubChem CID 139991507) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
PubChem CID139991507
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC NameN-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc(CCl)ns1
InChIInChI=1S/C7H10ClN3OS/c1-4(2)6(12)10-7-9-5(3-8)11-13-7/h4H,3H2,1-2H3,(H,9,10,11,12)
InChIKeyFPDFHZXVEBGKKV-UHFFFAOYSA-N
XLogP1.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide (CID 139991507) is N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc(CCl)ns1.
What is the InChIKey of N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide?
The InChIKey is FPDFHZXVEBGKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3OS/c1-4(2)6(12)10-7-9-5(3-8)11-13-7/h4H,3H2,1-2H3,(H,9,10,11,12).
What are the key properties of N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide?
N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide has a molecular weight of 219.70 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 139991507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).