2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

C7H11N3O2S2 — CID 63033794

IUPAC2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCNC(CCSc1nncs1)C(=O)O
InChIInChI=1S/C7H11N3O2S2/c1-8-5(6(11)12)2-3-13-7-10-9-4-14-7/h4-5,8H,2-3H2,1H3,(H,11,12)
InChIKeyMHLXKTCVDKHVFT-UHFFFAOYSA-N
MW233.32 g/mol
LogP0.69
Rot. Bonds6

About 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 63033794) has the molecular formula C7H11N3O2S2 and a molecular weight of 233.32 g/mol. Its IUPAC name is 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID63033794
Molecular FormulaC7H11N3O2S2
Molecular Weight233.32 g/mol
Exact Mass233.03
IUPAC Name2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESCNC(CCSc1nncs1)C(=O)O
InChIInChI=1S/C7H11N3O2S2/c1-8-5(6(11)12)2-3-13-7-10-9-4-14-7/h4-5,8H,2-3H2,1H3,(H,11,12)
InChIKeyMHLXKTCVDKHVFT-UHFFFAOYSA-N
XLogP0.69
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 63033794) is 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is CNC(CCSc1nncs1)C(=O)O.
What is the InChIKey of 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is MHLXKTCVDKHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2S2/c1-8-5(6(11)12)2-3-13-7-10-9-4-14-7/h4-5,8H,2-3H2,1H3,(H,11,12).
What are the key properties of 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 233.32 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 63033794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).