[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H21N3OS2 — CID 42588743

IUPAC[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3OS2/c1-19(2)15-7-5-14(6-8-15)18(23)21-11-9-20(10-12-21)17(22)16-4-3-13-24-16/h3-8,13H,9-12H2,1-2H3
InChIKeyYMCJDWBVHWBUQM-UHFFFAOYSA-N
MW359.52 g/mol
LogP2.95
Rot. Bonds3

About [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 42588743) has the molecular formula C18H21N3OS2 and a molecular weight of 359.52 g/mol. Its IUPAC name is [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID42588743
Molecular FormulaC18H21N3OS2
Molecular Weight359.52 g/mol
Exact Mass359.11
IUPAC Name[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3OS2/c1-19(2)15-7-5-14(6-8-15)18(23)21-11-9-20(10-12-21)17(22)16-4-3-13-24-16/h3-8,13H,9-12H2,1-2H3
InChIKeyYMCJDWBVHWBUQM-UHFFFAOYSA-N
XLogP2.95
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(4-bromophenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 108545062
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
[2-[4-(dimethylamino)phenyl]morpholin-4-yl]-thiophen-2-ylmethanone
CID 110364184
(4-aminophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119689026
(4-aminopiperazin-1-yl)-thiophen-2-ylmethanone
CID 19791267
N-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 47127631
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
[4-(5-bromothiophene-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 38004798
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928

Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 42588743) is [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone is CN(C)c1ccc(C(=S)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is YMCJDWBVHWBUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2/c1-19(2)15-7-5-14(6-8-15)18(23)21-11-9-20(10-12-21)17(22)16-4-3-13-24-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 359.52 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)benzenecarbothioyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 42588743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).