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

C15H22BrN3S — CID 63341798

IUPAC2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-14(15(17)20)19-9-7-18(8-10-19)11-12-3-5-13(16)6-4-12/h3-6,14H,2,7-11H2,1H3,(H2,17,20)
InChIKeyIVMYAFQCNKALAS-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.63
Rot. Bonds5

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

2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide (PubChem CID 63341798) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
PubChem CID63341798
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC Name2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H22BrN3S/c1-2-14(15(17)20)19-9-7-18(8-10-19)11-12-3-5-13(16)6-4-12/h3-6,14H,2,7-11H2,1H3,(H2,17,20)
InChIKeyIVMYAFQCNKALAS-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.63
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-ethylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 63341575
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]propanethioamide
CID 63341528
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]butanethioamide
CID 63342013
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
2-[4-[(4-fluoro-2-methylphenyl)methyl]piperazin-1-yl]butanethioamide
CID 114345948
2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]butanethioamide
CID 63872814
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
CID 82850791
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]butanethioamide
CID 79840320

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide (CID 63341798) is 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide?
The InChIKey is IVMYAFQCNKALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-2-14(15(17)20)19-9-7-18(8-10-19)11-12-3-5-13(16)6-4-12/h3-6,14H,2,7-11H2,1H3,(H2,17,20).
What are the key properties of 2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide?
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]butanethioamide has a molecular weight of 356.33 g/mol, XLogP of 2.63, 5 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]butanethioamide is sourced from PubChem (CID 63341798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).