4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

C18H20FN3O2S2 — CID 2455792

IUPAC4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H20FN3O2S2/c1-14-4-2-6-16(12-14)20-18(25)21-8-10-22(11-9-21)26(23,24)17-7-3-5-15(19)13-17/h2-7,12-13H,8-11H2,1H3,(H,20,25)
InChIKeyRNZOLMRLZHQWMN-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.84
Rot. Bonds3

About 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide

4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (PubChem CID 2455792) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
PubChem CID2455792
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC Name4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C18H20FN3O2S2/c1-14-4-2-6-16(12-14)20-18(25)21-8-10-22(11-9-21)26(23,24)17-7-3-5-15(19)13-17/h2-7,12-13H,8-11H2,1H3,(H,20,25)
InChIKeyRNZOLMRLZHQWMN-UHFFFAOYSA-N
XLogP2.84
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
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 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide (CID 2455792) is 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is RNZOLMRLZHQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S2/c1-14-4-2-6-16(12-14)20-18(25)21-8-10-22(11-9-21)26(23,24)17-7-3-5-15(19)13-17/h2-7,12-13H,8-11H2,1H3,(H,20,25).
What are the key properties of 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide?
4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2455792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).