2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide

C14H19ClFN3S — CID 103046595

IUPAC2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H19ClFN3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-8-12(15)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20)
InChIKeyDRJPTEYGOGLURU-UHFFFAOYSA-N
MW315.84 g/mol
LogP2.27
Rot. Bonds4

About 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide

2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 103046595) has the molecular formula C14H19ClFN3S and a molecular weight of 315.84 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
PubChem CID103046595
Molecular FormulaC14H19ClFN3S
Molecular Weight315.84 g/mol
Exact Mass315.10
IUPAC Name2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C14H19ClFN3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-8-12(15)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20)
InChIKeyDRJPTEYGOGLURU-UHFFFAOYSA-N
XLogP2.27
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 52.27
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

2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
(2S)-2-[4-[(2-chloro-3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 100643482
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 103038149
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
(2R)-N-carbamoyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 32721522
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
2-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 82918142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide (CID 103046595) is 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is DRJPTEYGOGLURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3S/c1-10(14(17)20)19-6-4-18(5-7-19)9-11-8-12(15)2-3-13(11)16/h2-3,8,10H,4-7,9H2,1H3,(H2,17,20).
What are the key properties of 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide?
2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 315.84 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 103046595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).