1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one

C12H20N2OS — CID 105086892

IUPAC1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1snnc1C(C)C
InChIInChI=1S/C12H20N2OS/c1-4-5-6-7-8-10(15)12-11(9(2)3)13-14-16-12/h9H,4-8H2,1-3H3
InChIKeyPMCHQXCNWNWVRM-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.81
Rot. Bonds7

About 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one

1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one (PubChem CID 105086892) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one.

Molecular Properties

Compound Name1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one
PubChem CID105086892
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one
SMILESCCCCCCC(=O)c1snnc1C(C)C
InChIInChI=1S/C12H20N2OS/c1-4-5-6-7-8-10(15)12-11(9(2)3)13-14-16-12/h9H,4-8H2,1-3H3
InChIKeyPMCHQXCNWNWVRM-UHFFFAOYSA-N
XLogP3.81
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-propan-2-ylthiadiazol-5-yl)nonan-1-one
CID 105087333
1-(4-tert-butylthiadiazol-5-yl)nonan-1-one
CID 105087241
2-(4-chlorophenyl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105078086
1-(4-propan-2-ylthiadiazol-5-yl)prop-2-yn-1-one
CID 105108280
N-[2-(ethylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204345
N-(3-amino-2,2-dimethylpropyl)-4-propan-2-yl-N-propylthiadiazole-5-carboxamide
CID 79667927
1-(4-propan-2-ylthiadiazol-5-yl)-N-propylheptan-1-amine
CID 105126200
2-(1,3-benzothiazol-2-yl)-1-(4-propan-2-ylthiadiazol-5-yl)ethanone
CID 105118611
octadecanamide;hydrochloride
CID 87891779
(1-ethyl-4-methoxypyrazol-5-yl)-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105133140
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204219
octadecanamide;bis(propan-2-ol)
CID 90014672

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one?
The IUPAC name of 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one (CID 105086892) is 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one.
What is the SMILES notation for 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one?
The canonical SMILES for 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one is CCCCCCC(=O)c1snnc1C(C)C.
What is the InChIKey of 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one?
The InChIKey is PMCHQXCNWNWVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-5-6-7-8-10(15)12-11(9(2)3)13-14-16-12/h9H,4-8H2,1-3H3.
What are the key properties of 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one?
1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one has a molecular weight of 240.37 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylthiadiazol-5-yl)heptan-1-one is sourced from PubChem (CID 105086892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).