5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione

C13H11N3OS2 — CID 15871921

IUPAC5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(OCc2n[nH]c(=S)s2)nc2ccccc12
InChIInChI=1S/C13H11N3OS2/c1-8-6-11(14-10-5-3-2-4-9(8)10)17-7-12-15-16-13(18)19-12/h2-6H,7H2,1H3,(H,16,18)
InChIKeyHEVNFQJLCYWIOF-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.64
Rot. Bonds3

About 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione

5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 15871921) has the molecular formula C13H11N3OS2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID15871921
Molecular FormulaC13H11N3OS2
Molecular Weight289.39 g/mol
Exact Mass289.03
IUPAC Name5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cc(OCc2n[nH]c(=S)s2)nc2ccccc12
InChIInChI=1S/C13H11N3OS2/c1-8-6-11(14-10-5-3-2-4-9(8)10)17-7-12-15-16-13(18)19-12/h2-6H,7H2,1H3,(H,16,18)
InChIKeyHEVNFQJLCYWIOF-UHFFFAOYSA-N
XLogP3.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione with MolForge

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Related Compounds

ethane;2-ethoxy-4-methylquinoline
CID 142037221
4-methyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 10063752
O-(4-methylquinolin-2-yl)hydroxylamine
CID 121366650
3,4-dimethyl-7-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)methoxy]chromen-2-one
CID 71455459
2-(4-methylquinolin-2-yl)pyrimidin-4-amine
CID 114755416
6-ethyl-5-methyl-2-(4-methylquinolin-2-yl)-1H-pyrimidine-4-thione
CID 106478144
4-(1,3-benzothiazol-2-ylmethoxy)-3,5-dimethylbenzonitrile
CID 115649817
2-(1,3-benzothiazol-2-ylmethoxy)-3-methylaniline
CID 104630915
2-(2-bromoethyl)-4-methylquinoline
CID 174495711
2-(2,6-diethylphenyl)-4-methylquinoline
CID 101498276
2-(2,5-dimethylthiophen-3-yl)-4-methylquinoline
CID 8966475
4-(chloromethyl)-2-phenylmethoxyquinoline
CID 61257867

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione (CID 15871921) is 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione is Cc1cc(OCc2n[nH]c(=S)s2)nc2ccccc12.
What is the InChIKey of 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HEVNFQJLCYWIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS2/c1-8-6-11(14-10-5-3-2-4-9(8)10)17-7-12-15-16-13(18)19-12/h2-6H,7H2,1H3,(H,16,18).
What are the key properties of 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 289.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylquinolin-2-yl)oxymethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 15871921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).