methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C9H15N3O2S2 — CID 9292784

IUPACmethyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCNc1nnc(SCC(=O)OC)s1
InChIInChI=1S/C9H15N3O2S2/c1-3-4-5-10-8-11-12-9(16-8)15-6-7(13)14-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyGZDMWNZHFIMSJX-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.02
Rot. Bonds7

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

methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 9292784) has the molecular formula C9H15N3O2S2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID9292784
Molecular FormulaC9H15N3O2S2
Molecular Weight261.37 g/mol
Exact Mass261.06
IUPAC Namemethyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCCCNc1nnc(SCC(=O)OC)s1
InChIInChI=1S/C9H15N3O2S2/c1-3-4-5-10-8-11-12-9(16-8)15-6-7(13)14-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyGZDMWNZHFIMSJX-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 9292784) is methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCCCNc1nnc(SCC(=O)OC)s1.
What is the InChIKey of methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is GZDMWNZHFIMSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S2/c1-3-4-5-10-8-11-12-9(16-8)15-6-7(13)14-2/h3-6H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 261.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 9292784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).