dihydrogen phosphate;1,3-thiazol-3-ium-2-amine

C3H7N2O4PS — CID 139082542

IUPACdihydrogen phosphate;1,3-thiazol-3-ium-2-amine
SMILESNc1[nH+]ccs1.O=P([O-])(O)O
InChIInChI=1S/C3H4N2S.H3O4P/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H2,4,5);(H3,1,2,3,4)
InChIKeyPDRQSAVRWRKICR-UHFFFAOYSA-N
MW198.14 g/mol
LogP-1.42
Rot. Bonds

About dihydrogen phosphate;1,3-thiazol-3-ium-2-amine

dihydrogen phosphate;1,3-thiazol-3-ium-2-amine (PubChem CID 139082542) has the molecular formula C3H7N2O4PS and a molecular weight of 198.14 g/mol. Its IUPAC name is dihydrogen phosphate;1,3-thiazol-3-ium-2-amine.

Molecular Properties

Compound Namedihydrogen phosphate;1,3-thiazol-3-ium-2-amine
PubChem CID139082542
Molecular FormulaC3H7N2O4PS
Molecular Weight198.14 g/mol
Exact Mass197.99
IUPAC Namedihydrogen phosphate;1,3-thiazol-3-ium-2-amine
SMILESNc1[nH+]ccs1.O=P([O-])(O)O
InChIInChI=1S/C3H4N2S.H3O4P/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H2,4,5);(H3,1,2,3,4)
InChIKeyPDRQSAVRWRKICR-UHFFFAOYSA-N
XLogP-1.42
TPSA120.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;1,3-thiazol-3-ium-2-amine?
The IUPAC name of dihydrogen phosphate;1,3-thiazol-3-ium-2-amine (CID 139082542) is dihydrogen phosphate;1,3-thiazol-3-ium-2-amine.
What is the SMILES notation for dihydrogen phosphate;1,3-thiazol-3-ium-2-amine?
The canonical SMILES for dihydrogen phosphate;1,3-thiazol-3-ium-2-amine is Nc1[nH+]ccs1.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;1,3-thiazol-3-ium-2-amine?
The InChIKey is PDRQSAVRWRKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2S.H3O4P/c4-3-5-1-2-6-3;1-5(2,3)4/h1-2H,(H2,4,5);(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;1,3-thiazol-3-ium-2-amine?
dihydrogen phosphate;1,3-thiazol-3-ium-2-amine has a molecular weight of 198.14 g/mol, XLogP of -1.42, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;1,3-thiazol-3-ium-2-amine is sourced from PubChem (CID 139082542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).