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

C15H21ClFN3S — CID 19574293

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3S/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21)
InChIKeyAEAZQMFSKWVBAY-UHFFFAOYSA-N
MW329.87 g/mol
LogP2.88
Rot. Bonds4

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

4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide (PubChem CID 19574293) has the molecular formula C15H21ClFN3S and a molecular weight of 329.87 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
PubChem CID19574293
Molecular FormulaC15H21ClFN3S
Molecular Weight329.87 g/mol
Exact Mass329.11
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C15H21ClFN3S/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21)
InChIKeyAEAZQMFSKWVBAY-UHFFFAOYSA-N
XLogP2.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574284
4-[(2-chloro-4-fluorophenyl)methyl]-N-[3-(dimethylamino)propyl]piperazine-1-carbothioamide
CID 19574278
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
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
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
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
2-[3-[(2-chloro-4-fluorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-propylacetamide
CID 87049831

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide (CID 19574293) is 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
The InChIKey is AEAZQMFSKWVBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3S/c1-2-5-18-15(21)20-8-6-19(7-9-20)11-12-3-4-13(17)10-14(12)16/h3-4,10H,2,5-9,11H2,1H3,(H,18,21).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide?
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide has a molecular weight of 329.87 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 19574293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).