2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide

C21H21Cl2N4PS — CID 6342895

IUPAC2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide
SMILESCC(Cl)(Cl)/C(=N\P(=S)(Nc1ccccc1)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H21Cl2N4PS/c1-21(22,23)20(24-17-11-5-2-6-12-17)27-28(29,25-18-13-7-3-8-14-18)26-19-15-9-4-10-16-19/h2-16H,1H3,(H3,24,25,26,27,29)
InChIKeyAJRLMJIDHHCQRY-UHFFFAOYSA-N
MW463.37 g/mol
LogP7.14
Rot. Bonds7

About 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide

2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide (PubChem CID 6342895) has the molecular formula C21H21Cl2N4PS and a molecular weight of 463.37 g/mol. Its IUPAC name is 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide.

Molecular Properties

Compound Name2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide
PubChem CID6342895
Molecular FormulaC21H21Cl2N4PS
Molecular Weight463.37 g/mol
Exact Mass462.06
IUPAC Name2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide
SMILESCC(Cl)(Cl)/C(=N\P(=S)(Nc1ccccc1)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H21Cl2N4PS/c1-21(22,23)20(24-17-11-5-2-6-12-17)27-28(29,25-18-13-7-3-8-14-18)26-19-15-9-4-10-16-19/h2-16H,1H3,(H3,24,25,26,27,29)
InChIKeyAJRLMJIDHHCQRY-UHFFFAOYSA-N
XLogP7.14
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide?
The IUPAC name of 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide (CID 6342895) is 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide.
What is the SMILES notation for 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide?
The canonical SMILES for 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide is CC(Cl)(Cl)/C(=N\P(=S)(Nc1ccccc1)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide?
The InChIKey is AJRLMJIDHHCQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N4PS/c1-21(22,23)20(24-17-11-5-2-6-12-17)27-28(29,25-18-13-7-3-8-14-18)26-19-15-9-4-10-16-19/h2-16H,1H3,(H3,24,25,26,27,29).
What are the key properties of 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide?
2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide has a molecular weight of 463.37 g/mol, XLogP of 7.14, 7 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N'-dianilinophosphinothioyl-N-phenylpropanimidamide is sourced from PubChem (CID 6342895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).