(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid

C7H12N4O2S2 — CID 139908136

IUPAC(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nnc(N)s1)C(=O)O
InChIInChI=1S/C7H12N4O2S2/c1-14-3-2-4(5(12)13)9-7-11-10-6(8)15-7/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1
InChIKeyQFIRSXPZSAUWDI-BYPYZUCNSA-N
MW248.33 g/mol
LogP0.74
Rot. Bonds6

About (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 139908136) has the molecular formula C7H12N4O2S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid
PubChem CID139908136
Molecular FormulaC7H12N4O2S2
Molecular Weight248.33 g/mol
Exact Mass248.04
IUPAC Name(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1nnc(N)s1)C(=O)O
InChIInChI=1S/C7H12N4O2S2/c1-14-3-2-4(5(12)13)9-7-11-10-6(8)15-7/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1
InChIKeyQFIRSXPZSAUWDI-BYPYZUCNSA-N
XLogP0.74
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid (CID 139908136) is (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1nnc(N)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QFIRSXPZSAUWDI-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N4O2S2/c1-14-3-2-4(5(12)13)9-7-11-10-6(8)15-7/h4H,2-3H2,1H3,(H2,8,10)(H,9,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 248.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 139908136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).