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

C13H17BrN2S — CID 888529

IUPAC(4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2S/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeySRRXZDLALXNSBQ-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.76
Rot. Bonds2

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

(4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione (PubChem CID 888529) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione
PubChem CID888529
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name(4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H17BrN2S/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeySRRXZDLALXNSBQ-UHFFFAOYSA-N
XLogP2.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.76
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-[(2-Bromophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 1529368
(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-ethylpiperazin-1-yl)methanethione?
The IUPAC name of (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione (CID 888529) is (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione is CCN1CCN(C(=S)c2ccc(Br)cc2)CC1.
What is the InChIKey of (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione?
The InChIKey is SRRXZDLALXNSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-2-15-7-9-16(10-8-15)13(17)11-3-5-12(14)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione?
(4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione has a molecular weight of 313.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(4-ethylpiperazin-1-yl)methanethione is sourced from PubChem (CID 888529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).