N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

C23H29N4PS — CID 3526838

About N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine

N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (PubChem CID 3526838) has the molecular formula C23H29N4PS and a molecular weight of 424.55 g/mol. Its IUPAC name is N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

Molecular Properties

• Compound Name: N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• PubChem CID: 3526838
• Molecular Formula: C23H29N4PS
• Molecular Weight: 424.55 g/mol
• Exact Mass: 424.19
• IUPAC Name: N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine
• SMILES: CCN(CC)P1(=S)C(=C2N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1
• InChI: InChI=1S/C23H29N4PS/c1-6-26(7-2)28(29)21(17-24-27(28)18-13-9-8-10-14-18)22-23(3,4)19-15-11-12-16-20(19)25(22)5/h8-17H,6-7H2,1-5H3
• InChIKey: KBMZGQANKLULAI-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 22.08 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.55
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The IUPAC name of N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine (CID 3526838) is N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine.

What is the SMILES notation for N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The canonical SMILES for N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is CCN(CC)P1(=S)C(=C2N(C)c3ccccc3C2(C)C)C=NN1c1ccccc1.

What is the InChIKey of N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

The InChIKey is KBMZGQANKLULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N4PS/c1-6-26(7-2)28(29)21(17-24-27(28)18-13-9-8-10-14-18)22-23(3,4)19-15-11-12-16-20(19)25(22)5/h8-17H,6-7H2,1-5H3.

What are the key properties of N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine?

N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine has a molecular weight of 424.55 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-phenyl-3-sulfanylidene-4-(1,3,3-trimethylindol-2-ylidene)-1,2,3λ5-diazaphosphol-3-amine is sourced from PubChem (CID 3526838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).