4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid

C7H11N3O2S — CID 117214409

IUPAC4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid
SMILESCC(C)NCc1nnsc1C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)13-10-9-5/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyKGPMDBTZMNJBOF-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.73
Rot. Bonds4

About 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid

4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid (PubChem CID 117214409) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid
PubChem CID117214409
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid
SMILESCC(C)NCc1nnsc1C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)13-10-9-5/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyKGPMDBTZMNJBOF-UHFFFAOYSA-N
XLogP0.73
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid?
The IUPAC name of 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid (CID 117214409) is 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid is CC(C)NCc1nnsc1C(=O)O.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid?
The InChIKey is KGPMDBTZMNJBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)13-10-9-5/h4,8H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid?
4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid has a molecular weight of 201.25 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid is sourced from PubChem (CID 117214409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).