2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide

C14H20BrN3S — CID 63341528

IUPAC2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3S/c1-11(14(16)19)18-8-6-17(7-9-18)10-12-2-4-13(15)5-3-12/h2-5,11H,6-10H2,1H3,(H2,16,19)
InChIKeyJRZYRQWKJNXBAX-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.24
Rot. Bonds4

About 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide (PubChem CID 63341528) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
PubChem CID63341528
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
SMILESCC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3S/c1-11(14(16)19)18-8-6-17(7-9-18)10-12-2-4-13(15)5-3-12/h2-5,11H,6-10H2,1H3,(H2,16,19)
InChIKeyJRZYRQWKJNXBAX-UHFFFAOYSA-N
XLogP2.24
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.24
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-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341798
2-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341956
2-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341656
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
2-[4-[(5-chloro-2-fluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 103046595
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341575
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
2-[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012521
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341957
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]ethanol
CID 103657050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide (CID 63341528) is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide is CC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide?
The InChIKey is JRZYRQWKJNXBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-11(14(16)19)18-8-6-17(7-9-18)10-12-2-4-13(15)5-3-12/h2-5,11H,6-10H2,1H3,(H2,16,19).
What are the key properties of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide?
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide has a molecular weight of 342.31 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 63341528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).