(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone

C13H14N2OS — CID 105080193

IUPAC(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccccc1C
InChIInChI=1S/C13H14N2OS/c1-3-6-11-13(17-15-14-11)12(16)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyDCSZPBVMESQNBE-UHFFFAOYSA-N
MW246.34 g/mol
LogP3.03
Rot. Bonds4

About (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone

(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone (PubChem CID 105080193) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone
PubChem CID105080193
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone
SMILESCCCc1nnsc1C(=O)c1ccccc1C
InChIInChI=1S/C13H14N2OS/c1-3-6-11-13(17-15-14-11)12(16)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3
InChIKeyDCSZPBVMESQNBE-UHFFFAOYSA-N
XLogP3.03
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone?
The IUPAC name of (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone (CID 105080193) is (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone.
What is the SMILES notation for (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone?
The canonical SMILES for (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone is CCCc1nnsc1C(=O)c1ccccc1C.
What is the InChIKey of (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone?
The InChIKey is DCSZPBVMESQNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-3-6-11-13(17-15-14-11)12(16)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone?
(2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone has a molecular weight of 246.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-(4-propylthiadiazol-5-yl)methanone is sourced from PubChem (CID 105080193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).