N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline

C9H12Cl3N2PS — CID 2326445

IUPACN-[dimethylamino(trichloromethyl)phosphinothioyl]aniline
SMILESCN(C)P(=S)(Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N2PS/c1-14(2)15(16,9(10,11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,16)
InChIKeyZNAPZINCBPUGCJ-UHFFFAOYSA-N
MW317.61 g/mol
LogP4.30
Rot. Bonds3

About N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline

N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline (PubChem CID 2326445) has the molecular formula C9H12Cl3N2PS and a molecular weight of 317.61 g/mol. Its IUPAC name is N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline.

Molecular Properties

Compound NameN-[dimethylamino(trichloromethyl)phosphinothioyl]aniline
PubChem CID2326445
Molecular FormulaC9H12Cl3N2PS
Molecular Weight317.61 g/mol
Exact Mass315.95
IUPAC NameN-[dimethylamino(trichloromethyl)phosphinothioyl]aniline
SMILESCN(C)P(=S)(Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H12Cl3N2PS/c1-14(2)15(16,9(10,11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,16)
InChIKeyZNAPZINCBPUGCJ-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline?
The IUPAC name of N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline (CID 2326445) is N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline.
What is the SMILES notation for N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline?
The canonical SMILES for N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline is CN(C)P(=S)(Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline?
The InChIKey is ZNAPZINCBPUGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl3N2PS/c1-14(2)15(16,9(10,11)12)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,13,16).
What are the key properties of N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline?
N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline has a molecular weight of 317.61 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethylamino(trichloromethyl)phosphinothioyl]aniline is sourced from PubChem (CID 2326445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).