propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

C8H13N3O2S2 — CID 19199985

IUPACpropyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCCOC(=O)C(C)Sc1nnc(N)s1
InChIInChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10)
InChIKeyPXHOAHBFHLENRB-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.55
Rot. Bonds5

About propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate

propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (PubChem CID 19199985) has the molecular formula C8H13N3O2S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namepropyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
PubChem CID19199985
Molecular FormulaC8H13N3O2S2
Molecular Weight247.34 g/mol
Exact Mass247.04
IUPAC Namepropyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
SMILESCCCOC(=O)C(C)Sc1nnc(N)s1
InChIInChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10)
InChIKeyPXHOAHBFHLENRB-UHFFFAOYSA-N
XLogP1.55
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 45134919
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 3170095
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylbutyl)propanamide
CID 43112283
ethyl 2-[[(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 41339338
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-diethylphenyl)propanamide
CID 9160750
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-ethyl-N-phenylpropanamide
CID 2673747
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(azepan-1-yl)propan-1-one
CID 40919102
ethyl (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-phenylpropanoate
CID 7245320
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 40629979
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanehydrazide
CID 63580902
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)propanamide
CID 16524244

Frequently Asked Questions

What is the IUPAC name of propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The IUPAC name of propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate (CID 19199985) is propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is CCCOC(=O)C(C)Sc1nnc(N)s1.
What is the InChIKey of propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
The InChIKey is PXHOAHBFHLENRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S2/c1-3-4-13-6(12)5(2)14-8-11-10-7(9)15-8/h5H,3-4H2,1-2H3,(H2,9,10).
What are the key properties of propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate?
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate has a molecular weight of 247.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 19199985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).