N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide

C21H27Cl3N3OPS — CID 54113454

IUPACN,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide
SMILESCCCN(CCC)C(=NP(=S)(CCC)Oc1nc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H27Cl3N3OPS/c1-4-12-27(13-5-2)20(16-10-8-7-9-11-16)26-29(30,14-6-3)28-21-18(23)15-17(22)19(24)25-21/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyNIRVOKHLDCMMFW-UHFFFAOYSA-N
MW506.87 g/mol
LogP7.71
Rot. Bonds10

About N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide

N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide (PubChem CID 54113454) has the molecular formula C21H27Cl3N3OPS and a molecular weight of 506.87 g/mol. Its IUPAC name is N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide
PubChem CID54113454
Molecular FormulaC21H27Cl3N3OPS
Molecular Weight506.87 g/mol
Exact Mass505.07
IUPAC NameN,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide
SMILESCCCN(CCC)C(=NP(=S)(CCC)Oc1nc(Cl)c(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C21H27Cl3N3OPS/c1-4-12-27(13-5-2)20(16-10-8-7-9-11-16)26-29(30,14-6-3)28-21-18(23)15-17(22)19(24)25-21/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeyNIRVOKHLDCMMFW-UHFFFAOYSA-N
XLogP7.71
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.87
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide?
The IUPAC name of N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide (CID 54113454) is N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide.
What is the SMILES notation for N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide?
The canonical SMILES for N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide is CCCN(CCC)C(=NP(=S)(CCC)Oc1nc(Cl)c(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide?
The InChIKey is NIRVOKHLDCMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N3OPS/c1-4-12-27(13-5-2)20(16-10-8-7-9-11-16)26-29(30,14-6-3)28-21-18(23)15-17(22)19(24)25-21/h7-11,15H,4-6,12-14H2,1-3H3.
What are the key properties of N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide?
N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide has a molecular weight of 506.87 g/mol, XLogP of 7.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-N'-[propyl-[(3,5,6-trichloro-2-pyridinyl)oxy]phosphinothioyl]benzenecarboximidamide is sourced from PubChem (CID 54113454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).