(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione

C20H21N3S — CID 2193680

IUPAC(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione
SMILESC=c1[nH]n(-c2ccccc2)c(=S)/c1=C\Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H21N3S/c1-13-10-14(2)19(15(3)11-13)21-12-18-16(4)22-23(20(18)24)17-8-6-5-7-9-17/h5-12,21-22H,4H2,1-3H3/b18-12-
InChIKeyJQWRHZLLJNQLON-PDGQHHTCSA-N
MW335.48 g/mol
LogP3.72
Rot. Bonds3

About (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione

(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione (PubChem CID 2193680) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione.

Molecular Properties

Compound Name(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione
PubChem CID2193680
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione
SMILESC=c1[nH]n(-c2ccccc2)c(=S)/c1=C\Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H21N3S/c1-13-10-14(2)19(15(3)11-13)21-12-18-16(4)22-23(20(18)24)17-8-6-5-7-9-17/h5-12,21-22H,4H2,1-3H3/b18-12-
InChIKeyJQWRHZLLJNQLON-PDGQHHTCSA-N
XLogP3.72
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione?
The IUPAC name of (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione (CID 2193680) is (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione.
What is the SMILES notation for (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione?
The canonical SMILES for (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione is C=c1[nH]n(-c2ccccc2)c(=S)/c1=C\Nc1c(C)cc(C)cc1C.
What is the InChIKey of (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione?
The InChIKey is JQWRHZLLJNQLON-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21N3S/c1-13-10-14(2)19(15(3)11-13)21-12-18-16(4)22-23(20(18)24)17-8-6-5-7-9-17/h5-12,21-22H,4H2,1-3H3/b18-12-.
What are the key properties of (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione?
(4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione has a molecular weight of 335.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-methylidene-2-phenyl-4-[(2,4,6-trimethylanilino)methylidene]pyrazolidine-3-thione is sourced from PubChem (CID 2193680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).