N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide

C23H20N4S — CID 171983860

IUPACN-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc2cccnc2c2cccnc12)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H20N4S/c28-23(27-13-10-18(15-27)16-6-2-1-3-7-16)26-20-14-17-8-4-11-24-21(17)19-9-5-12-25-22(19)20/h1-9,11-12,14,18H,10,13,15H2,(H,26,28)
InChIKeyCFSLBSBIVNTDGX-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.97
Rot. Bonds2

About N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide

N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide (PubChem CID 171983860) has the molecular formula C23H20N4S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
PubChem CID171983860
Molecular FormulaC23H20N4S
Molecular Weight384.51 g/mol
Exact Mass384.14
IUPAC NameN-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide
SMILESS=C(Nc1cc2cccnc2c2cccnc12)N1CCC(c2ccccc2)C1
InChIInChI=1S/C23H20N4S/c28-23(27-13-10-18(15-27)16-6-2-1-3-7-16)26-20-14-17-8-4-11-24-21(17)19-9-5-12-25-22(19)20/h1-9,11-12,14,18H,10,13,15H2,(H,26,28)
InChIKeyCFSLBSBIVNTDGX-UHFFFAOYSA-N
XLogP4.97
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide (CID 171983860) is N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide is S=C(Nc1cc2cccnc2c2cccnc12)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide?
The InChIKey is CFSLBSBIVNTDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4S/c28-23(27-13-10-18(15-27)16-6-2-1-3-7-16)26-20-14-17-8-4-11-24-21(17)19-9-5-12-25-22(19)20/h1-9,11-12,14,18H,10,13,15H2,(H,26,28).
What are the key properties of N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide?
N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide has a molecular weight of 384.51 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7-phenanthrolin-6-yl)-3-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 171983860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).