methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate

C9H15N3O2S2 — CID 80613950

IUPACmethyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate
SMILESCCCNc1nnc(CSCC(=O)OC)s1
InChIInChI=1S/C9H15N3O2S2/c1-3-4-10-9-12-11-7(16-9)5-15-6-8(13)14-2/h3-6H2,1-2H3,(H,10,12)
InChIKeyJYRVKLMEATZUMW-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.77
Rot. Bonds7

About methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate

methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate (PubChem CID 80613950) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate
PubChem CID80613950
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate
SMILESCCCNc1nnc(CSCC(=O)OC)s1
InChIInChI=1S/C9H15N3O2S2/c1-3-4-10-9-12-11-7(16-9)5-15-6-8(13)14-2/h3-6H2,1-2H3,(H,10,12)
InChIKeyJYRVKLMEATZUMW-UHFFFAOYSA-N
XLogP1.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate with MolForge

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Related Compounds

5-[(2-methylphenyl)methylsulfanylmethyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614565
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614268
methyl 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrrolidine-3-carboxylate
CID 80608083
5-(oxolan-2-ylmethylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 106495750
propan-2-yl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 37042715
5-(oxetan-3-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80613661
ethyl 3-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 82316839
5-(propan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607854
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614644
N-ethyl-2-[ethyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]acetamide
CID 80606213
2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 80606899
methyl 2-[(2R)-1-[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate (CID 80613950) is methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate is CCCNc1nnc(CSCC(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate?
The InChIKey is JYRVKLMEATZUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-3-4-10-9-12-11-7(16-9)5-15-6-8(13)14-2/h3-6H2,1-2H3,(H,10,12).
What are the key properties of methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate?
methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate has a molecular weight of 261.37 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate is sourced from PubChem (CID 80613950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).