(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C15H21BrN2OS — CID 107028586

IUPAC(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-5-4-12(16)10-14(13)20/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyVVQWCCVWVSFOHK-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.29
Rot. Bonds3

About (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 107028586) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID107028586
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2ccc(Br)cc2S)CC1
InChIInChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-5-4-12(16)10-14(13)20/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyVVQWCCVWVSFOHK-UHFFFAOYSA-N
XLogP3.29
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(4-amino-2-fluorophenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62774588
(5-bromothiophen-2-yl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778193
(4-butan-2-ylpiperazin-1-yl)-(2,6-dichloro-3-pyridinyl)methanone
CID 106993762
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(4-butan-2-ylpiperazin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107728492
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 107028586) is (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2ccc(Br)cc2S)CC1.
What is the InChIKey of (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is VVQWCCVWVSFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-5-4-12(16)10-14(13)20/h4-5,10-11,20H,3,6-9H2,1-2H3.
What are the key properties of (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone has a molecular weight of 357.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 107028586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).