5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine

C9H17N3OS2 — CID 60601791

IUPAC5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCCOCC)s1
InChIInChI=1S/C9H17N3OS2/c1-3-5-10-8-11-12-9(15-8)14-7-6-13-4-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyNYFJTFOAJGVLSX-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.49
Rot. Bonds8

About 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine

5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 60601791) has the molecular formula C9H17N3OS2 and a molecular weight of 247.39 g/mol. Its IUPAC name is 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID60601791
Molecular FormulaC9H17N3OS2
Molecular Weight247.39 g/mol
Exact Mass247.08
IUPAC Name5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(SCCOCC)s1
InChIInChI=1S/C9H17N3OS2/c1-3-5-10-8-11-12-9(15-8)14-7-6-13-4-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyNYFJTFOAJGVLSX-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2-ethoxyethylsulfonyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 47817409
2-Methyl-1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 60247203
5-(oxolan-3-ylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 86818645
N-(2-methoxyethyl)-N'-[3-(methylsulfanyl)propyl]-1,3,4-thiadiazole-2,5-diamine
CID 20324760
5-(2-methoxyethylsulfanyl)-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48914917
N-(2-methoxyethyl)-5-[3-(2,2,2-trifluoroethoxy)propylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 52734181
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7969464
(2R)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7969468
Propan-2-yl 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 8349859
Methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 9292784
2-[[5-(Ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 9379511
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 9379539

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 60601791) is 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(SCCOCC)s1.
What is the InChIKey of 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NYFJTFOAJGVLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS2/c1-3-5-10-8-11-12-9(15-8)14-7-6-13-4-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 247.39 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyethylsulfanyl)-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 60601791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).