5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

C13H17N3O3S3 — CID 55479428

IUPAC5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C13H17N3O3S3/c1-19-8-7-14-12-15-16-13(21-12)20-9-10-22(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyNHUFUDJZEJVOPA-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.16
Rot. Bonds9

About 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 55479428) has the molecular formula C13H17N3O3S3 and a molecular weight of 359.50 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
PubChem CID55479428
Molecular FormulaC13H17N3O3S3
Molecular Weight359.50 g/mol
Exact Mass359.04
IUPAC Name5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SCCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C13H17N3O3S3/c1-19-8-7-14-12-15-16-13(21-12)20-9-10-22(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyNHUFUDJZEJVOPA-UHFFFAOYSA-N
XLogP2.16
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(benzenesulfonyl)ethylsulfanyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 37161996
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 18130788
N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]-1-phenylmethanesulfonamide
CID 2218579
4-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-phenylbenzamide
CID 7965312
5-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-N-(3-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 37135632
N-benzyl-5-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 55453374
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 37145941
N-(2-methoxyethyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 7969896
5-(2-methylsulfonylethylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 47130653
5-[(6-amino-2-pyridinyl)methylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 119050665
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419

Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (CID 55479428) is 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SCCS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NHUFUDJZEJVOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S3/c1-19-8-7-14-12-15-16-13(21-12)20-9-10-22(17,18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15).
What are the key properties of 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 359.50 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 55479428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).