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

C13H17ClN2S — CID 888688

IUPAC(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2S/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
InChIKeyQIRQGNZQWCVFAG-UHFFFAOYSA-N
MW268.81 g/mol
LogP2.65
Rot. Bonds2

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

(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione (PubChem CID 888688) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione
PubChem CID888688
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione
SMILESCCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H17ClN2S/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
InChIKeyQIRQGNZQWCVFAG-UHFFFAOYSA-N
XLogP2.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 52.65
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

Chlorcyclizine
CID 2710
Chlorcyclizine Hydrochloride
CID 62413
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
(4-Chlorophenyl)(morpholino)methanethione
CID 684261
1-(2-Chloro-6-fluoro-benzyl)-4-methyl-piperazine
CID 677773
Chlorcyclizine, (R)-
CID 688438
4-Chlorobenzylpiperazine
CID 134826
1-Benzyl-4-(3-chlorobenzyl)piperazine
CID 765219
1-benzyl-4-[(E)-3-(4-chlorophenyl)prop-2-enyl]piperazine
CID 10782419
Chlorcyclizine, (S)-
CID 688437
1-(Bis(4-chlorophenyl)methyl)-4-methylpiperazine
CID 3065515
1-[Bis(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 91799670

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione?
The IUPAC name of (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione (CID 888688) is (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione is CCN1CCN(C(=S)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione?
The InChIKey is QIRQGNZQWCVFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/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-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione?
(4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione has a molecular weight of 268.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-ethylpiperazin-1-yl)methanethione is sourced from PubChem (CID 888688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).