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

C12H15ClN2S — CID 1331683

IUPAC(4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H15ClN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeySYXBAWBXUGUAOP-UHFFFAOYSA-N
MW254.79 g/mol
LogP2.26
Rot. Bonds1

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

(4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione (PubChem CID 1331683) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione.

Molecular Properties

Compound Name(4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione
PubChem CID1331683
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name(4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione
SMILESCN1CCN(C(=S)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H15ClN2S/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2-5H,6-9H2,1H3
InChIKeySYXBAWBXUGUAOP-UHFFFAOYSA-N
XLogP2.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 52.26
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-[(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
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119339

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione?
The IUPAC name of (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione (CID 1331683) is (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione.
What is the SMILES notation for (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione?
The canonical SMILES for (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione is CN1CCN(C(=S)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione?
The InChIKey is SYXBAWBXUGUAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/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-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione?
(4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione has a molecular weight of 254.79 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(4-methylpiperazin-1-yl)methanethione is sourced from PubChem (CID 1331683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).