methyl 3-amino-2H-thiadiazole-4-carboxylate

C4H7N3O2S — CID 141438362

IUPACmethyl 3-amino-2H-thiadiazole-4-carboxylate
SMILESCOC(=O)C1=CSNN1N
InChIInChI=1S/C4H7N3O2S/c1-9-4(8)3-2-10-6-7(3)5/h2,6H,5H2,1H3
InChIKeyIQFHSUPIDFCLGB-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.66
Rot. Bonds1

About methyl 3-amino-2H-thiadiazole-4-carboxylate

methyl 3-amino-2H-thiadiazole-4-carboxylate (PubChem CID 141438362) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is methyl 3-amino-2H-thiadiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-2H-thiadiazole-4-carboxylate
PubChem CID141438362
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Namemethyl 3-amino-2H-thiadiazole-4-carboxylate
SMILESCOC(=O)C1=CSNN1N
InChIInChI=1S/C4H7N3O2S/c1-9-4(8)3-2-10-6-7(3)5/h2,6H,5H2,1H3
InChIKeyIQFHSUPIDFCLGB-UHFFFAOYSA-N
XLogP-0.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2H-thiadiazole-4-carboxylate?
The IUPAC name of methyl 3-amino-2H-thiadiazole-4-carboxylate (CID 141438362) is methyl 3-amino-2H-thiadiazole-4-carboxylate.
What is the SMILES notation for methyl 3-amino-2H-thiadiazole-4-carboxylate?
The canonical SMILES for methyl 3-amino-2H-thiadiazole-4-carboxylate is COC(=O)C1=CSNN1N.
What is the InChIKey of methyl 3-amino-2H-thiadiazole-4-carboxylate?
The InChIKey is IQFHSUPIDFCLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-9-4(8)3-2-10-6-7(3)5/h2,6H,5H2,1H3.
What are the key properties of methyl 3-amino-2H-thiadiazole-4-carboxylate?
methyl 3-amino-2H-thiadiazole-4-carboxylate has a molecular weight of 161.19 g/mol, XLogP of -0.66, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2H-thiadiazole-4-carboxylate is sourced from PubChem (CID 141438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).