N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C18H20FN3O2S2 — CID 2442071

IUPACN-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H20FN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)
InChIKeyVALDZIMELUPOME-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.21
Rot. Bonds4

About N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2442071) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2442071
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC NameN-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C18H20FN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25)
InChIKeyVALDZIMELUPOME-UHFFFAOYSA-N
XLogP2.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 711024
CID 711024
CID 9207921
CID 9207921
CID 764400
CID 764400
CID 654561
CID 654561
CID 2208118
CID 2208118
CID 2384883
CID 2384883
CID 2442236
CID 2442236
CID 2443926
CID 2443926
CID 2450652
CID 2450652
CID 2455792
CID 2455792
CID 7388134
CID 7388134
CID 14748689
CID 14748689

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2442071) is N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is VALDZIMELUPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S2/c19-16-6-8-17(9-7-16)26(23,24)22-12-10-21(11-13-22)18(25)20-14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,25).
What are the key properties of N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 393.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2442071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).