4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide

C17H17ClFN3O2S2 — CID 8696534

IUPAC4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1Cl)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-13-5-1-4-8-16(13)26(23,24)22-11-9-21(10-12-22)17(25)20-15-7-3-2-6-14(15)19/h1-8H,9-12H2,(H,20,25)
InChIKeyVKWVVRKYWMKBGL-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.18
Rot. Bonds3

About 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide

4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide (PubChem CID 8696534) has the molecular formula C17H17ClFN3O2S2 and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
PubChem CID8696534
Molecular FormulaC17H17ClFN3O2S2
Molecular Weight413.93 g/mol
Exact Mass413.04
IUPAC Name4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
SMILESO=S(=O)(c1ccccc1Cl)N1CCN(C(=S)Nc2ccccc2F)CC1
InChIInChI=1S/C17H17ClFN3O2S2/c18-13-5-1-4-8-16(13)26(23,24)22-11-9-21(10-12-22)17(25)20-15-7-3-2-6-14(15)19/h1-8H,9-12H2,(H,20,25)
InChIKeyVKWVVRKYWMKBGL-UHFFFAOYSA-N
XLogP3.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.18
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

1-[(4-Chlorophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 985365
4-(2-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1246099
4-(2-chlorophenyl)-N-[4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide
CID 1485493
N-(3-chloro-4-fluorophenyl)-4-[(4-chlorophenyl)sulfonyl]-1-piperazinecarbothioamide
CID 2212219
N-phenyl-4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2444344
4-(4-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 2446123
4-(3,4-dichlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 2956368
4-(3-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 24650532
4-{4-[2-(4-Methylhexahydro-1-pyrazinyl)ethylamino(thioxo)methylamino]phenylsulfonamido}-1-benzenesulfonamide
CID 44401889
4-(4-chlorophenyl)-N-(4-sulfamoylphenyl)piperazine-1-carboxamide
CID 122187425
1-[2-[4-(4-Chlorophenyl)piperazin-1-yl]ethyl]-3-(4-sulfamoylphenyl)urea
CID 137641290
N-(2-chlorophenyl)-4-(phenylsulfonyl)piperazine-1-carbothioamide
CID 20180747

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide (CID 8696534) is 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide is O=S(=O)(c1ccccc1Cl)N1CCN(C(=S)Nc2ccccc2F)CC1.
What is the InChIKey of 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
The InChIKey is VKWVVRKYWMKBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2S2/c18-13-5-1-4-8-16(13)26(23,24)22-11-9-21(10-12-22)17(25)20-15-7-3-2-6-14(15)19/h1-8H,9-12H2,(H,20,25).
What are the key properties of 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide?
4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide has a molecular weight of 413.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfonyl-N-(2-fluorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8696534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).