2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one

C9H14N2OS — CID 105076498

IUPAC2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one
SMILESCCCc1nnsc1C(=O)C(C)C
InChIInChI=1S/C9H14N2OS/c1-4-5-7-9(13-11-10-7)8(12)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHMFQRUVRHMXYNU-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.33
Rot. Bonds4

About 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one

2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one (PubChem CID 105076498) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one
PubChem CID105076498
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one
SMILESCCCc1nnsc1C(=O)C(C)C
InChIInChI=1S/C9H14N2OS/c1-4-5-7-9(13-11-10-7)8(12)6(2)3/h6H,4-5H2,1-3H3
InChIKeyHMFQRUVRHMXYNU-UHFFFAOYSA-N
XLogP2.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one (CID 105076498) is 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one is CCCc1nnsc1C(=O)C(C)C.
What is the InChIKey of 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one?
The InChIKey is HMFQRUVRHMXYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-4-5-7-9(13-11-10-7)8(12)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one?
2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propylthiadiazol-5-yl)propan-1-one is sourced from PubChem (CID 105076498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).