5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione

C21H31ClN4S — CID 46289297

IUPAC5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione
SMILESCN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3Cl)C(=S)C2(C)C)CC1
InChIInChI=1S/C21H31ClN4S/c1-20(2,3)23-18-17(25-13-11-24(6)12-14-25)21(4,5)19(27)26(18)16-10-8-7-9-15(16)22/h7-10,17H,11-14H2,1-6H3/b23-18-
InChIKeyUVIUBJQVWWYAMM-NKFKGCMQSA-N
MW407.03 g/mol
LogP4.33
Rot. Bonds2

About 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione

5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione (PubChem CID 46289297) has the molecular formula C21H31ClN4S and a molecular weight of 407.03 g/mol. Its IUPAC name is 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione.

Molecular Properties

Compound Name5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione
PubChem CID46289297
Molecular FormulaC21H31ClN4S
Molecular Weight407.03 g/mol
Exact Mass406.20
IUPAC Name5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione
SMILESCN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3Cl)C(=S)C2(C)C)CC1
InChIInChI=1S/C21H31ClN4S/c1-20(2,3)23-18-17(25-13-11-24(6)12-14-25)21(4,5)19(27)26(18)16-10-8-7-9-15(16)22/h7-10,17H,11-14H2,1-6H3/b23-18-
InChIKeyUVIUBJQVWWYAMM-NKFKGCMQSA-N
XLogP4.33
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.03
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione?
The IUPAC name of 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione (CID 46289297) is 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione.
What is the SMILES notation for 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione?
The canonical SMILES for 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione is CN1CCN(C2/C(=N/C(C)(C)C)N(c3ccccc3Cl)C(=S)C2(C)C)CC1.
What is the InChIKey of 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione?
The InChIKey is UVIUBJQVWWYAMM-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H31ClN4S/c1-20(2,3)23-18-17(25-13-11-24(6)12-14-25)21(4,5)19(27)26(18)16-10-8-7-9-15(16)22/h7-10,17H,11-14H2,1-6H3/b23-18-.
What are the key properties of 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione?
5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione has a molecular weight of 407.03 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylimino-1-(2-chlorophenyl)-3,3-dimethyl-4-(4-methylpiperazin-1-yl)pyrrolidine-2-thione is sourced from PubChem (CID 46289297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).