2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid

C8H12N4O3S2 — CID 154417538

IUPAC2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid
SMILESCCSc1nn(C(=O)O)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C8H12N4O3S2/c1-4-16-7-10-12(8(14)15)6(17-7)9-5(13)11(2)3/h4H2,1-3H3,(H,14,15)
InChIKeyZLHPPWWAIANLOB-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.16
Rot. Bonds2

About 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid

2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid (PubChem CID 154417538) has the molecular formula C8H12N4O3S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid
PubChem CID154417538
Molecular FormulaC8H12N4O3S2
Molecular Weight276.34 g/mol
Exact Mass276.04
IUPAC Name2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid
SMILESCCSc1nn(C(=O)O)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C8H12N4O3S2/c1-4-16-7-10-12(8(14)15)6(17-7)9-5(13)11(2)3/h4H2,1-3H3,(H,14,15)
InChIKeyZLHPPWWAIANLOB-UHFFFAOYSA-N
XLogP1.16
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid?
The IUPAC name of 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid (CID 154417538) is 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid?
The canonical SMILES for 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid is CCSc1nn(C(=O)O)c(=NC(=O)N(C)C)s1.
What is the InChIKey of 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid?
The InChIKey is ZLHPPWWAIANLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3S2/c1-4-16-7-10-12(8(14)15)6(17-7)9-5(13)11(2)3/h4H2,1-3H3,(H,14,15).
What are the key properties of 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid?
2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoylimino)-5-ethylsulfanyl-1,3,4-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 154417538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).