N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide

C16H23ClFN3S — CID 19574284

IUPACN-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H23ClFN3S/c1-2-3-6-19-16(22)21-9-7-20(8-10-21)12-13-4-5-14(18)11-15(13)17/h4-5,11H,2-3,6-10,12H2,1H3,(H,19,22)
InChIKeyIJSIYDZYGJVETB-UHFFFAOYSA-N
MW343.90 g/mol
LogP3.27
Rot. Bonds5

About N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19574284) has the molecular formula C16H23ClFN3S and a molecular weight of 343.90 g/mol. Its IUPAC name is N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19574284
Molecular FormulaC16H23ClFN3S
Molecular Weight343.90 g/mol
Exact Mass343.13
IUPAC NameN-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H23ClFN3S/c1-2-3-6-19-16(22)21-9-7-20(8-10-21)12-13-4-5-14(18)11-15(13)17/h4-5,11H,2-3,6-10,12H2,1H3,(H,19,22)
InChIKeyIJSIYDZYGJVETB-UHFFFAOYSA-N
XLogP3.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.90
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 19574278
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574321
N-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 34820631
4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
CID 19574540
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19574284) is N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide is CCCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is IJSIYDZYGJVETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3S/c1-2-3-6-19-16(22)21-9-7-20(8-10-21)12-13-4-5-14(18)11-15(13)17/h4-5,11H,2-3,6-10,12H2,1H3,(H,19,22).
What are the key properties of N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 343.90 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).