4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

C21H25FN4O3S2 — CID 1250527

IUPAC4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H25FN4O3S2/c22-19-3-1-2-4-20(19)24-9-11-25(12-10-24)21(30)23-17-5-7-18(8-6-17)31(27,28)26-13-15-29-16-14-26/h1-8H,9-16H2,(H,23,30)
InChIKeyWXNXPXPQJASGGW-UHFFFAOYSA-N
MW464.59 g/mol
LogP2.37
Rot. Bonds4

About 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide

4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (PubChem CID 1250527) has the molecular formula C21H25FN4O3S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
PubChem CID1250527
Molecular FormulaC21H25FN4O3S2
Molecular Weight464.59 g/mol
Exact Mass464.14
IUPAC Name4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1
InChIInChI=1S/C21H25FN4O3S2/c22-19-3-1-2-4-20(19)24-9-11-25(12-10-24)21(30)23-17-5-7-18(8-6-17)31(27,28)26-13-15-29-16-14-26/h1-8H,9-16H2,(H,23,30)
InChIKeyWXNXPXPQJASGGW-UHFFFAOYSA-N
XLogP2.37
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-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 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide (CID 1250527) is 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccc(NC(=S)N2CCN(c3ccccc3F)CC2)cc1)N1CCOCC1.
What is the InChIKey of 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
The InChIKey is WXNXPXPQJASGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3S2/c22-19-3-1-2-4-20(19)24-9-11-25(12-10-24)21(30)23-17-5-7-18(8-6-17)31(27,28)26-13-15-29-16-14-26/h1-8H,9-16H2,(H,23,30).
What are the key properties of 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide?
4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide has a molecular weight of 464.59 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1250527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).