4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

C8H12N4O3S2 — CID 61192359

IUPAC4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O3S2/c1-16-3-2-5(6(13)14)10-7(15)11-8-12-9-4-17-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyCXOGVOHRIVBAIR-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.87
Rot. Bonds6

About 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid

4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (PubChem CID 61192359) has the molecular formula C8H12N4O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
PubChem CID61192359
Molecular FormulaC8H12N4O3S2
Molecular Weight276.34 g/mol
Exact Mass276.04
IUPAC Name4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
SMILESCSCCC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C8H12N4O3S2/c1-16-3-2-5(6(13)14)10-7(15)11-8-12-9-4-17-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15)
InChIKeyCXOGVOHRIVBAIR-UHFFFAOYSA-N
XLogP0.87
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid (CID 61192359) is 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is CSCCC(NC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
The InChIKey is CXOGVOHRIVBAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S2/c1-16-3-2-5(6(13)14)10-7(15)11-8-12-9-4-17-8/h4-5H,2-3H2,1H3,(H,13,14)(H2,10,11,12,15).
What are the key properties of 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid?
4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61192359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).