2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid

C8H12N4O3S2 — CID 134110226

IUPAC2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid
SMILESCNC(=O)N(C)c1nc(CSCC(=O)O)ns1
InChIInChI=1S/C8H12N4O3S2/c1-9-7(15)12(2)8-10-5(11-17-8)3-16-4-6(13)14/h3-4H2,1-2H3,(H,9,15)(H,13,14)
InChIKeyZOQMCAFWISOBFK-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.63
Rot. Bonds5

About 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid

2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid (PubChem CID 134110226) has the molecular formula C8H12N4O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid
PubChem CID134110226
Molecular FormulaC8H12N4O3S2
Molecular Weight276.34 g/mol
Exact Mass276.04
IUPAC Name2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid
SMILESCNC(=O)N(C)c1nc(CSCC(=O)O)ns1
InChIInChI=1S/C8H12N4O3S2/c1-9-7(15)12(2)8-10-5(11-17-8)3-16-4-6(13)14/h3-4H2,1-2H3,(H,9,15)(H,13,14)
InChIKeyZOQMCAFWISOBFK-UHFFFAOYSA-N
XLogP0.63
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid (CID 134110226) is 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid is CNC(=O)N(C)c1nc(CSCC(=O)O)ns1.
What is the InChIKey of 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid?
The InChIKey is ZOQMCAFWISOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S2/c1-9-7(15)12(2)8-10-5(11-17-8)3-16-4-6(13)14/h3-4H2,1-2H3,(H,9,15)(H,13,14).
What are the key properties of 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid?
2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[methyl(methylcarbamoyl)amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 134110226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).