[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid

C9H18N2O6P2S — CID 19992030

IUPAC[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCN(c1ncc(C)s1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O6P2S/c1-3-4-5-11(8-10-6-7(2)20-8)9(18(12,13)14)19(15,16)17/h6,9H,3-5H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMNYRKODOZOMFJK-UHFFFAOYSA-N
MW344.27 g/mol
LogP1.70
Rot. Bonds7

About [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid

[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 19992030) has the molecular formula C9H18N2O6P2S and a molecular weight of 344.27 g/mol. Its IUPAC name is [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
PubChem CID19992030
Molecular FormulaC9H18N2O6P2S
Molecular Weight344.27 g/mol
Exact Mass344.04
IUPAC Name[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
SMILESCCCCN(c1ncc(C)s1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H18N2O6P2S/c1-3-4-5-11(8-10-6-7(2)20-8)9(18(12,13)14)19(15,16)17/h6,9H,3-5H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
InChIKeyMNYRKODOZOMFJK-UHFFFAOYSA-N
XLogP1.70
TPSA131.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[[(5-Ethyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 9972123
1-(5-Methylthiazol-2-ylamino)-methane-1,1-diphosphonic acid
CID 10469336
N,N-diethyl-5-methyl-1,3-thiazol-2-amine
CID 59034214
1,1,3,3-Tetramethyl-2-(5-methyl-1,3-thiazol-2-yl)guanidine
CID 86087507
1-(5-Methylthiazol-2-ylamino)methane-1,1-diphosphonic acid tetraethyl ester
CID 11101426
[[Butyl(1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992037
[[Methyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992055
trihydroxy-[N-(5-methyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]phosphanium
CID 57073806
[N-(5-ethyl-1,3-thiazol-2-yl)-C-phosphonocarbonimidoyl]-trihydroxyphosphanium
CID 57117737
trihydroxy-[C-phosphono-N-(5-propan-2-yl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
CID 57153840
trihydroxy-[C-phosphono-N-(5-propyl-1,3-thiazol-2-yl)carbonimidoyl]phosphanium
CID 57158435
[(5-Methyl-1,3-thiazol-2-yl)amino]methylphosphonic acid
CID 57164500

Frequently Asked Questions

What is the IUPAC name of [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid (CID 19992030) is [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is CCCCN(c1ncc(C)s1)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is MNYRKODOZOMFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6P2S/c1-3-4-5-11(8-10-6-7(2)20-8)9(18(12,13)14)19(15,16)17/h6,9H,3-5H2,1-2H3,(H2,12,13,14)(H2,15,16,17).
What are the key properties of [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid?
[[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 344.27 g/mol, XLogP of 1.70, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[butyl-(5-methyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 19992030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).