1,3,5-triazin-2-ylcarbamothioic S-acid

C4H4N4OS — CID 56995632

IUPAC1,3,5-triazin-2-ylcarbamothioic S-acid
SMILESO=C(S)Nc1ncncn1
InChIInChI=1S/C4H4N4OS/c9-4(10)8-3-6-1-5-2-7-3/h1-2H,(H2,5,6,7,8,9,10)
InChIKeyXRWRULVRUMTCLK-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.33
Rot. Bonds1

About 1,3,5-triazin-2-ylcarbamothioic S-acid

1,3,5-triazin-2-ylcarbamothioic S-acid (PubChem CID 56995632) has the molecular formula C4H4N4OS and a molecular weight of 156.17 g/mol. Its IUPAC name is 1,3,5-triazin-2-ylcarbamothioic S-acid.

Molecular Properties

Compound Name1,3,5-triazin-2-ylcarbamothioic S-acid
PubChem CID56995632
Molecular FormulaC4H4N4OS
Molecular Weight156.17 g/mol
Exact Mass156.01
IUPAC Name1,3,5-triazin-2-ylcarbamothioic S-acid
SMILESO=C(S)Nc1ncncn1
InChIInChI=1S/C4H4N4OS/c9-4(10)8-3-6-1-5-2-7-3/h1-2H,(H2,5,6,7,8,9,10)
InChIKeyXRWRULVRUMTCLK-UHFFFAOYSA-N
XLogP0.33
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triazin-2-ylcarbamothioic S-acid?
The IUPAC name of 1,3,5-triazin-2-ylcarbamothioic S-acid (CID 56995632) is 1,3,5-triazin-2-ylcarbamothioic S-acid.
What is the SMILES notation for 1,3,5-triazin-2-ylcarbamothioic S-acid?
The canonical SMILES for 1,3,5-triazin-2-ylcarbamothioic S-acid is O=C(S)Nc1ncncn1.
What is the InChIKey of 1,3,5-triazin-2-ylcarbamothioic S-acid?
The InChIKey is XRWRULVRUMTCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N4OS/c9-4(10)8-3-6-1-5-2-7-3/h1-2H,(H2,5,6,7,8,9,10).
What are the key properties of 1,3,5-triazin-2-ylcarbamothioic S-acid?
1,3,5-triazin-2-ylcarbamothioic S-acid has a molecular weight of 156.17 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triazin-2-ylcarbamothioic S-acid is sourced from PubChem (CID 56995632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).