4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid

C13H19N2O4PS — CID 46885672

IUPAC4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid
SMILESCCCC(N)P(=O)(O)C(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N2O4PS/c1-2-3-11(14)20(18,19)13(21)15-8-9-4-6-10(7-5-9)12(16)17/h4-7,11H,2-3,8,14H2,1H3,(H,15,21)(H,16,17)(H,18,19)
InChIKeyUUSRHEINVQBSBQ-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.11
Rot. Bonds7

About 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid

4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid (PubChem CID 46885672) has the molecular formula C13H19N2O4PS and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid
PubChem CID46885672
Molecular FormulaC13H19N2O4PS
Molecular Weight330.35 g/mol
Exact Mass330.08
IUPAC Name4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid
SMILESCCCC(N)P(=O)(O)C(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19N2O4PS/c1-2-3-11(14)20(18,19)13(21)15-8-9-4-6-10(7-5-9)12(16)17/h4-7,11H,2-3,8,14H2,1H3,(H,15,21)(H,16,17)(H,18,19)
InChIKeyUUSRHEINVQBSBQ-UHFFFAOYSA-N
XLogP2.11
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
CID 122020996
N-[[4-(aminomethyl)phenyl]methyl]-2-propylpentanamide
CID 82984622
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
4-[[[[(2R)-1-hydroxypropan-2-yl]-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020463
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-(benzamidomethyl)benzoic acid
CID 10879683
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[[3-(propylcarbamoyl)phenyl]methylamino]methyl]benzoic acid
CID 122030411

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid (CID 46885672) is 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid is CCCC(N)P(=O)(O)C(=S)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid?
The InChIKey is UUSRHEINVQBSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O4PS/c1-2-3-11(14)20(18,19)13(21)15-8-9-4-6-10(7-5-9)12(16)17/h4-7,11H,2-3,8,14H2,1H3,(H,15,21)(H,16,17)(H,18,19).
What are the key properties of 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid?
4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid has a molecular weight of 330.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-aminobutyl(hydroxy)phosphoryl]carbothioylamino]methyl]benzoic acid is sourced from PubChem (CID 46885672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).