[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

C8H15N2O6P2S+ — CID 57304432

IUPAC[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCCCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C8H14N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,11-13H,2-4H2,1H3,(H-,14,15,16)/p+1
InChIKeyHKBIBNKSFDBPKJ-UHFFFAOYSA-O
MW329.23 g/mol
LogP1.39
Rot. Bonds6

About [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium

[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (PubChem CID 57304432) has the molecular formula C8H15N2O6P2S+ and a molecular weight of 329.23 g/mol. Its IUPAC name is [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.

Molecular Properties

Compound Name[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
PubChem CID57304432
Molecular FormulaC8H15N2O6P2S+
Molecular Weight329.23 g/mol
Exact Mass329.01
IUPAC Name[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
SMILESCCCCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1
InChIInChI=1S/C8H14N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,11-13H,2-4H2,1H3,(H-,14,15,16)/p+1
InChIKeyHKBIBNKSFDBPKJ-UHFFFAOYSA-O
XLogP1.39
TPSA143.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The IUPAC name of [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium (CID 57304432) is [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium.
What is the SMILES notation for [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The canonical SMILES for [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is CCCCc1cnc(N=C(P(=O)(O)O)[P+](O)(O)O)s1.
What is the InChIKey of [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
The InChIKey is HKBIBNKSFDBPKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14N2O6P2S/c1-2-3-4-6-5-9-7(19-6)10-8(17(11,12)13)18(14,15)16/h5,11-13H,2-4H2,1H3,(H-,14,15,16)/p+1.
What are the key properties of [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium?
[N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium has a molecular weight of 329.23 g/mol, XLogP of 1.39, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-(5-butyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium is sourced from PubChem (CID 57304432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).