(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

C14H19BrN2OS — CID 107029870

IUPAC(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(S)ccc2Br)CC1(C)C
InChIInChI=1S/C14H19BrN2OS/c1-14(2)9-17(7-6-16(14)3)13(18)11-8-10(19)4-5-12(11)15/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyAHTUDESCFXGFHV-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.90
Rot. Bonds1

About (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone

(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 107029870) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
PubChem CID107029870
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc(S)ccc2Br)CC1(C)C
InChIInChI=1S/C14H19BrN2OS/c1-14(2)9-17(7-6-16(14)3)13(18)11-8-10(19)4-5-12(11)15/h4-5,8,19H,6-7,9H2,1-3H3
InChIKeyAHTUDESCFXGFHV-UHFFFAOYSA-N
XLogP2.90
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.90
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

(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
(2,4-dibromophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107952423
(2-bromo-5-sulfanylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107029315
(2-amino-5-methylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 55249335
(2-bromo-5-sulfanylphenyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 107024684
(4-sulfanylthiophen-2-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 107029877
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 114037418
(2-bromo-5-sulfanylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107022638
(3-aminopiperidin-1-yl)-(2-bromo-5-sulfanylphenyl)methanone
CID 107023960
(2-hydroxy-4-methoxyphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63619887
(2-bromo-5-methylphenyl)-(3,3-diethylpyrrolidin-1-yl)methanone
CID 81110144

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 107029870) is (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc(S)ccc2Br)CC1(C)C.
What is the InChIKey of (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is AHTUDESCFXGFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(2)9-17(7-6-16(14)3)13(18)11-8-10(19)4-5-12(11)15/h4-5,8,19H,6-7,9H2,1-3H3.
What are the key properties of (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
(2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 343.29 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-sulfanylphenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 107029870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).