methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate

C8H13N3O2S — CID 105468748

IUPACmethyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCNC(C)Cc1nnc(C(=O)OC)s1
InChIInChI=1S/C8H13N3O2S/c1-5(9-2)4-6-10-11-7(14-6)8(12)13-3/h5,9H,4H2,1-3H3
InChIKeyUUFPMXNIENDFCE-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.48
Rot. Bonds4

About methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate

methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 105468748) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID105468748
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Namemethyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate
SMILESCNC(C)Cc1nnc(C(=O)OC)s1
InChIInChI=1S/C8H13N3O2S/c1-5(9-2)4-6-10-11-7(14-6)8(12)13-3/h5,9H,4H2,1-3H3
InChIKeyUUFPMXNIENDFCE-UHFFFAOYSA-N
XLogP0.48
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate (CID 105468748) is methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate is CNC(C)Cc1nnc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is UUFPMXNIENDFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5(9-2)4-6-10-11-7(14-6)8(12)13-3/h5,9H,4H2,1-3H3.
What are the key properties of methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate?
methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 215.28 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(methylamino)propyl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 105468748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).