(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

C15H21BrN2OS — CID 107028580

IUPAC(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-10-12(20)4-5-14(13)16/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyKEXKOFMESLHBBX-UHFFFAOYSA-N
MW357.32 g/mol
LogP3.29
Rot. Bonds3

About (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (PubChem CID 107028580) has the molecular formula C15H21BrN2OS and a molecular weight of 357.32 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
PubChem CID107028580
Molecular FormulaC15H21BrN2OS
Molecular Weight357.32 g/mol
Exact Mass356.06
IUPAC Name(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
SMILESCCC(C)N1CCN(C(=O)c2cc(S)ccc2Br)CC1
InChIInChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-10-12(20)4-5-14(13)16/h4-5,10-11,20H,3,6-9H2,1-2H3
InChIKeyKEXKOFMESLHBBX-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

(4-bromo-2-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028586
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(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
(2-chloro-5-sulfanylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 107023233
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(3-bromo-4-methoxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 62778016
(2-bromo-5-sulfanylphenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 107030318
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994516

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone (CID 107028580) is (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is CCC(C)N1CCN(C(=O)c2cc(S)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
The InChIKey is KEXKOFMESLHBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2OS/c1-3-11(2)17-6-8-18(9-7-17)15(19)13-10-12(20)4-5-14(13)16/h4-5,10-11,20H,3,6-9H2,1-2H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone?
(2-bromo-5-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 (2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 107028580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).