N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C13H18FN3O2S2 — CID 8770222

IUPACN-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H18FN3O2S2/c1-2-15-13(20)16-6-8-17(9-7-16)21(18,19)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,20)
InChIKeyVASLUZMRKXRQEV-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.03
Rot. Bonds3

About N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8770222) has the molecular formula C13H18FN3O2S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8770222
Molecular FormulaC13H18FN3O2S2
Molecular Weight331.44 g/mol
Exact Mass331.08
IUPAC NameN-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C13H18FN3O2S2/c1-2-15-13(20)16-6-8-17(9-7-16)21(18,19)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,20)
InChIKeyVASLUZMRKXRQEV-UHFFFAOYSA-N
XLogP1.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-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

Related Compounds

4-(3-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8681189
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 26558503
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
3-(4-ethylphenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 9429037
(E)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9369520
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
4-(3-aminophenyl)sulfonyl-N-ethylpiperazine-1-carboxamide
CID 61127355
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7769572
4-(3-fluorophenyl)sulfonyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 51168489
N-butyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023316

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 8770222) is N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is VASLUZMRKXRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S2/c1-2-15-13(20)16-6-8-17(9-7-16)21(18,19)12-5-3-4-11(14)10-12/h3-5,10H,2,6-9H2,1H3,(H,15,20).
What are the key properties of N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 331.44 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8770222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).