4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide

C17H26ClFN4S — CID 19574278

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
SMILESCN(C)CCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H26ClFN4S/c1-21(2)7-3-6-20-17(24)23-10-8-22(9-11-23)13-14-4-5-15(19)12-16(14)18/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24)
InChIKeyHSXQOYCNRHPEQE-UHFFFAOYSA-N
MW372.94 g/mol
LogP2.42
Rot. Bonds6

About 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide

4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide (PubChem CID 19574278) has the molecular formula C17H26ClFN4S and a molecular weight of 372.94 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
PubChem CID19574278
Molecular FormulaC17H26ClFN4S
Molecular Weight372.94 g/mol
Exact Mass372.16
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
SMILESCN(C)CCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H26ClFN4S/c1-21(2)7-3-6-20-17(24)23-10-8-22(9-11-23)13-14-4-5-15(19)12-16(14)18/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24)
InChIKeyHSXQOYCNRHPEQE-UHFFFAOYSA-N
XLogP2.42
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-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

N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574284
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
2-[4-[3-(dimethylamino)propylcarbamothioyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 9217963
4-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106248
4-[(2-chloro-4-fluorophenyl)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 19574298
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide (CID 19574278) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide is CN(C)CCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
The InChIKey is HSXQOYCNRHPEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN4S/c1-21(2)7-3-6-20-17(24)23-10-8-22(9-11-23)13-14-4-5-15(19)12-16(14)18/h4-5,12H,3,6-11,13H2,1-2H3,(H,20,24).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide has a molecular weight of 372.94 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19574278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).