[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid

C26H41N2PS — CID 171526591

IUPAC[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid
SMILESCCc1cc(CC)c(NCCN(PS)c2c(CC)cc(CC)cc2CC)c(CC)c1
InChIInChI=1S/C26H41N2PS/c1-7-19-15-21(9-3)25(22(10-4)16-19)27-13-14-28(29-30)26-23(11-5)17-20(8-2)18-24(26)12-6/h15-18,27,29-30H,7-14H2,1-6H3
InChIKeyQHMDECDCNOUVOI-UHFFFAOYSA-N
MW444.67 g/mol
LogP7.42
Rot. Bonds12

About [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid

[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid (PubChem CID 171526591) has the molecular formula C26H41N2PS and a molecular weight of 444.67 g/mol. Its IUPAC name is [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid.

Molecular Properties

Compound Name[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid
PubChem CID171526591
Molecular FormulaC26H41N2PS
Molecular Weight444.67 g/mol
Exact Mass444.27
IUPAC Name[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid
SMILESCCc1cc(CC)c(NCCN(PS)c2c(CC)cc(CC)cc2CC)c(CC)c1
InChIInChI=1S/C26H41N2PS/c1-7-19-15-21(9-3)25(22(10-4)16-19)27-13-14-28(29-30)26-23(11-5)17-20(8-2)18-24(26)12-6/h15-18,27,29-30H,7-14H2,1-6H3
InChIKeyQHMDECDCNOUVOI-UHFFFAOYSA-N
XLogP7.42
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)ethane-1,2-diamine
CID 18441227
cobalt(2+);N-(2,6-dimethylphenyl)-N'-methyl-N'-[2-(2,4,6-triethylanilino)ethyl]ethane-1,2-diamine;dichloride
CID 18441635
N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)ethane-1,2-diamine
CID 18441010
1,3-bis(2,4,6-triethylphenyl)thiourea
CID 156865136
cobalt(2+);N'-(pyridin-2-ylmethyl)-N'-[2-(2,4,6-triethylanilino)ethyl]-N-(2,4,6-triethylphenyl)propane-1,3-diamine;dibromide
CID 18441476
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;iron(2+);dichloride
CID 18441093
3-cyclopropyl-1-sulfanyl-1-(2,4,6-triethylphenyl)urea
CID 57079803
N'-[2-(2,6-diethylanilino)ethyl]-N-(2,6-diethylphenyl)-N'-methylethane-1,2-diamine;nickel(2+);dichloride
CID 18441097
2-chloro-4,6-diethyl-N-methylaniline
CID 21161258
2-tert-butyl-1,3,5-triethylbenzene
CID 140660512
N'-chloro-N'-[(2,6-diethylanilino)methyl]-N-(2,6-diethylphenyl)ethane-1,2-diamine
CID 87161674
5-[2-hydroxy-3-(2,4,6-triethylanilino)propyl]-3H-1,3,4-oxadiazol-2-one
CID 175515941

Frequently Asked Questions

What is the IUPAC name of [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid?
The IUPAC name of [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid (CID 171526591) is [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid.
What is the SMILES notation for [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid?
The canonical SMILES for [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid is CCc1cc(CC)c(NCCN(PS)c2c(CC)cc(CC)cc2CC)c(CC)c1.
What is the InChIKey of [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid?
The InChIKey is QHMDECDCNOUVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N2PS/c1-7-19-15-21(9-3)25(22(10-4)16-19)27-13-14-28(29-30)26-23(11-5)17-20(8-2)18-24(26)12-6/h15-18,27,29-30H,7-14H2,1-6H3.
What are the key properties of [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid?
[2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid has a molecular weight of 444.67 g/mol, XLogP of 7.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-triethyl-N-[2-(2,4,6-triethylanilino)ethyl]anilino]phosphinothious acid is sourced from PubChem (CID 171526591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).