2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid

C9H14N4O3S — CID 79257645

IUPAC2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1nncs1
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)13(4-6(14)15)8(16)11-7-12-10-5-17-7/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16)
InChIKeyRUMJSEDQNRBNIV-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.26
Rot. Bonds3

About 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid

2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid (PubChem CID 79257645) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
PubChem CID79257645
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Nc1nncs1
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)13(4-6(14)15)8(16)11-7-12-10-5-17-7/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16)
InChIKeyRUMJSEDQNRBNIV-UHFFFAOYSA-N
XLogP1.26
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid (CID 79257645) is 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)Nc1nncs1.
What is the InChIKey of 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
The InChIKey is RUMJSEDQNRBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(2,3)13(4-6(14)15)8(16)11-7-12-10-5-17-7/h5H,4H2,1-3H3,(H,14,15)(H,11,12,16).
What are the key properties of 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid?
2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(1,3,4-thiadiazol-2-ylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 79257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).