[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

C19H22ClN3S — CID 1180952

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-21(2)17-8-6-15(7-9-17)19(24)23-12-10-22(11-13-23)18-5-3-4-16(20)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyMYGFFAGWCSENRO-UHFFFAOYSA-N
MW359.93 g/mol
LogP3.90
Rot. Bonds3

About [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione

[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (PubChem CID 1180952) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
PubChem CID1180952
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-21(2)17-8-6-15(7-9-17)19(24)23-12-10-22(11-13-23)18-5-3-4-16(20)14-18/h3-9,14H,10-13H2,1-2H3
InChIKeyMYGFFAGWCSENRO-UHFFFAOYSA-N
XLogP3.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 2140180
[4-(3-chlorophenyl)piperazin-1-yl]-(3-ethoxy-4-hydroxyphenyl)methanethione
CID 135715548
[4-(3-chlorophenyl)piperazin-1-yl]-(2-hydroxyphenyl)methanethione
CID 926155
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
(4-bromophenyl)-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069932
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 788974
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107020823
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
[4-(dimethylamino)phenyl]-piperazin-4-ium-1-ylmethanethione
CID 6944988

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione (CID 1180952) is [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is CN(C)c1ccc(C(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
The InChIKey is MYGFFAGWCSENRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-21(2)17-8-6-15(7-9-17)19(24)23-12-10-22(11-13-23)18-5-3-4-16(20)14-18/h3-9,14H,10-13H2,1-2H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione?
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione has a molecular weight of 359.93 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione is sourced from PubChem (CID 1180952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).