4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate

C6H11N3O2S2 — CID 22298812

IUPAC4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate
SMILESCCn1c(N)c(C(N)=O)sc1=S.O
InChIInChI=1S/C6H9N3OS2.H2O/c1-2-9-4(7)3(5(8)10)12-6(9)11;/h2,7H2,1H3,(H2,8,10);1H2
InChIKeyYPXXNMYDWOIBOM-UHFFFAOYSA-N
MW221.31 g/mol
LogP0.16
Rot. Bonds2

About 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate

4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate (PubChem CID 22298812) has the molecular formula C6H11N3O2S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate.

Molecular Properties

Compound Name4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate
PubChem CID22298812
Molecular FormulaC6H11N3O2S2
Molecular Weight221.31 g/mol
Exact Mass221.03
IUPAC Name4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate
SMILESCCn1c(N)c(C(N)=O)sc1=S.O
InChIInChI=1S/C6H9N3OS2.H2O/c1-2-9-4(7)3(5(8)10)12-6(9)11;/h2,7H2,1H3,(H2,8,10);1H2
InChIKeyYPXXNMYDWOIBOM-UHFFFAOYSA-N
XLogP0.16
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate?
The IUPAC name of 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate (CID 22298812) is 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate.
What is the SMILES notation for 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate?
The canonical SMILES for 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate is CCn1c(N)c(C(N)=O)sc1=S.O.
What is the InChIKey of 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate?
The InChIKey is YPXXNMYDWOIBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS2.H2O/c1-2-9-4(7)3(5(8)10)12-6(9)11;/h2,7H2,1H3,(H2,8,10);1H2.
What are the key properties of 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate?
4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate has a molecular weight of 221.31 g/mol, XLogP of 0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-2-sulfanylidene-1,3-thiazole-5-carboxamide;hydrate is sourced from PubChem (CID 22298812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).