(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione

C12H15BrN2S — CID 848272

IUPAC(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H15BrN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeyBFTBHIVUVWYCHD-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.37
Rot. Bonds1

About (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione

(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 848272) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID848272
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C12H15BrN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeyBFTBHIVUVWYCHD-UHFFFAOYSA-N
XLogP2.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-4-[(4-bromophenyl)carbonothioyl]piperazine
CID 2185493
1-[(2-Bromophenyl)methyl]-4-methylpiperazine
CID 763870
4-Bromo-N,N-dimethylbenzylamine
CID 235757
1-[(4-Bromophenyl)methyl]piperazine
CID 876494
1-[(4-Bromophenyl)carbonothioyl]-4-ethylpiperazine
CID 888529
(2-Bromobenzyl)[2-(diethylamino)ethyl]ethylamine
CID 2053516
(4-Bromobenzyl)[2-(diethylamino)ethyl]methylamine
CID 784059
4-(4-Bromobenzyl)thiomorpholine
CID 785841
1-[(4-Bromophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119342
(4-Bromo-phenyl)-pyrrolidin-1-yl-methanethione
CID 622907
(4-Bromophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanethione
CID 888623
4-Bromo-N,N-diisopropylbenzylamine
CID 598770

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione (CID 848272) is (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione is CN1CCN(C(=S)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is BFTBHIVUVWYCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione?
(4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 299.24 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 848272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).