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

C7H11N3O2S — CID 117214602

IUPAC5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid
SMILESCC(C)NCc1snnc1C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)9-10-13-5/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyREWOAFFRVRDFPA-UHFFFAOYSA-N
MW201.25 g/mol
LogP0.73
Rot. Bonds4

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

5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid (PubChem CID 117214602) has the molecular formula C7H11N3O2S and a molecular weight of 201.25 g/mol. Its IUPAC name is 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid
PubChem CID117214602
Molecular FormulaC7H11N3O2S
Molecular Weight201.25 g/mol
Exact Mass201.06
IUPAC Name5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid
SMILESCC(C)NCc1snnc1C(=O)O
InChIInChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)9-10-13-5/h4,8H,3H2,1-2H3,(H,11,12)
InChIKeyREWOAFFRVRDFPA-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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Related Compounds

5-(((tert-Butoxycarbonyl)amino)methyl)-1,2,3-thiadiazole-4-carboxylic acid
CID 177799481
4-[(Cyclopropylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214277
4-[(Cyclobutylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214281
4-(Ethylaminomethyl)thiadiazole-5-carboxylic acid
CID 117214406
4-[(Propan-2-ylamino)methyl]thiadiazole-5-carboxylic acid
CID 117214409
5-[(Cyclopropylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214530
5-[(Cyclobutylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214532
5-[(Cyclopentylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214534
5-(Aminomethyl)thiadiazole-4-carboxylic acid
CID 117214535
5-(Methylaminomethyl)thiadiazole-4-carboxylic acid
CID 117214536
5-[(Dimethylamino)methyl]thiadiazole-4-carboxylic acid
CID 117214537
5-(Pyrrolidin-1-ylmethyl)thiadiazole-4-carboxylic acid
CID 117214538

Frequently Asked Questions

What is the IUPAC name of 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid?
The IUPAC name of 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid (CID 117214602) is 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid?
The canonical SMILES for 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid is CC(C)NCc1snnc1C(=O)O.
What is the InChIKey of 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid?
The InChIKey is REWOAFFRVRDFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S/c1-4(2)8-3-5-6(7(11)12)9-10-13-5/h4,8H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid?
5-[(propan-2-ylamino)methyl]thiadiazole-4-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 5-[(propan-2-ylamino)methyl]thiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).