carbamoyl(1,3,5-triazin-2-yl)sulfamic acid

C4H5N5O4S — CID 70498753

IUPACcarbamoyl(1,3,5-triazin-2-yl)sulfamic acid
SMILESNC(=O)N(c1ncncn1)S(=O)(=O)O
InChIInChI=1S/C4H5N5O4S/c5-3(10)9(14(11,12)13)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12,13)
InChIKeyCZHQUODUKXLMKO-UHFFFAOYSA-N
MW219.18 g/mol
LogP-1.44
Rot. Bonds2

About carbamoyl(1,3,5-triazin-2-yl)sulfamic acid

carbamoyl(1,3,5-triazin-2-yl)sulfamic acid (PubChem CID 70498753) has the molecular formula C4H5N5O4S and a molecular weight of 219.18 g/mol. Its IUPAC name is carbamoyl(1,3,5-triazin-2-yl)sulfamic acid.

Molecular Properties

Compound Namecarbamoyl(1,3,5-triazin-2-yl)sulfamic acid
PubChem CID70498753
Molecular FormulaC4H5N5O4S
Molecular Weight219.18 g/mol
Exact Mass219.01
IUPAC Namecarbamoyl(1,3,5-triazin-2-yl)sulfamic acid
SMILESNC(=O)N(c1ncncn1)S(=O)(=O)O
InChIInChI=1S/C4H5N5O4S/c5-3(10)9(14(11,12)13)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12,13)
InChIKeyCZHQUODUKXLMKO-UHFFFAOYSA-N
XLogP-1.44
TPSA139.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl(1,3,5-triazin-2-yl)sulfamic acid?
The IUPAC name of carbamoyl(1,3,5-triazin-2-yl)sulfamic acid (CID 70498753) is carbamoyl(1,3,5-triazin-2-yl)sulfamic acid.
What is the SMILES notation for carbamoyl(1,3,5-triazin-2-yl)sulfamic acid?
The canonical SMILES for carbamoyl(1,3,5-triazin-2-yl)sulfamic acid is NC(=O)N(c1ncncn1)S(=O)(=O)O.
What is the InChIKey of carbamoyl(1,3,5-triazin-2-yl)sulfamic acid?
The InChIKey is CZHQUODUKXLMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N5O4S/c5-3(10)9(14(11,12)13)4-7-1-6-2-8-4/h1-2H,(H2,5,10)(H,11,12,13).
What are the key properties of carbamoyl(1,3,5-triazin-2-yl)sulfamic acid?
carbamoyl(1,3,5-triazin-2-yl)sulfamic acid has a molecular weight of 219.18 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl(1,3,5-triazin-2-yl)sulfamic acid is sourced from PubChem (CID 70498753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).