2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine

C4H5N5O5S2 — CID 175594397

IUPAC2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine
SMILESNC(=O)N(S(=O)O)S(=O)(=O)c1ncncn1
InChIInChI=1S/C4H5N5O5S2/c5-3(10)9(15(11)12)16(13,14)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12)
InChIKeyUHYOHABMFLUDFH-UHFFFAOYSA-N
MW267.25 g/mol
LogP-1.92
Rot. Bonds3

About 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine

2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine (PubChem CID 175594397) has the molecular formula C4H5N5O5S2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine
PubChem CID175594397
Molecular FormulaC4H5N5O5S2
Molecular Weight267.25 g/mol
Exact Mass266.97
IUPAC Name2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine
SMILESNC(=O)N(S(=O)O)S(=O)(=O)c1ncncn1
InChIInChI=1S/C4H5N5O5S2/c5-3(10)9(15(11)12)16(13,14)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12)
InChIKeyUHYOHABMFLUDFH-UHFFFAOYSA-N
XLogP-1.92
TPSA156.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine?
The IUPAC name of 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine (CID 175594397) is 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine.
What is the SMILES notation for 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine?
The canonical SMILES for 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine is NC(=O)N(S(=O)O)S(=O)(=O)c1ncncn1.
What is the InChIKey of 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine?
The InChIKey is UHYOHABMFLUDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5O5S2/c5-3(10)9(15(11)12)16(13,14)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12).
What are the key properties of 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine?
2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine has a molecular weight of 267.25 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamoyl(sulfino)sulfamoyl]-1,3,5-triazine is sourced from PubChem (CID 175594397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).