N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

C18H19ClFN3O2S2 — CID 19687985

IUPACN-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19ClFN3O2S2/c1-13-2-3-14(19)12-17(13)21-18(26)22-8-10-23(11-9-22)27(24,25)16-6-4-15(20)5-7-16/h2-7,12H,8-11H2,1H3,(H,21,26)
InChIKeyUZMOKYHFPWTTDA-UHFFFAOYSA-N
MW427.95 g/mol
LogP3.49
Rot. Bonds3

About N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide

N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 19687985) has the molecular formula C18H19ClFN3O2S2 and a molecular weight of 427.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID19687985
Molecular FormulaC18H19ClFN3O2S2
Molecular Weight427.95 g/mol
Exact Mass427.06
IUPAC NameN-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19ClFN3O2S2/c1-13-2-3-14(19)12-17(13)21-18(26)22-8-10-23(11-9-22)27(24,25)16-6-4-15(20)5-7-16/h2-7,12H,8-11H2,1H3,(H,21,26)
InChIKeyUZMOKYHFPWTTDA-UHFFFAOYSA-N
XLogP3.49
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 53.49
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

N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327118
N-(2-fluorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8745175
N-(2,5-dimethylphenyl)-4-(3-fluorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8681199
(3S)-N-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 9272798
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(4-butyl-2-methylphenyl)-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3686007
1-(4-chlorophenyl)sulfonyl-N-(5-fluoro-2-methylphenyl)piperidine-4-carboxamide
CID 2683625
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide (CID 19687985) is N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is Cc1ccc(Cl)cc1NC(=S)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is UZMOKYHFPWTTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S2/c1-13-2-3-14(19)12-17(13)21-18(26)22-8-10-23(11-9-22)27(24,25)16-6-4-15(20)5-7-16/h2-7,12H,8-11H2,1H3,(H,21,26).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 427.95 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 19687985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).