[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione

C29H29N5S2 — CID 18590484

IUPAC[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N5S2/c1-31(2)24-15-13-23(14-16-24)28(35)32-17-19-33(20-18-32)29(36)26-21-34(25-11-7-4-8-12-25)30-27(26)22-9-5-3-6-10-22/h3-16,21H,17-20H2,1-2H3
InChIKeyMQJMCMKWTUEEND-UHFFFAOYSA-N
MW511.72 g/mol
LogP5.27
Rot. Bonds5

About [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione

[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione (PubChem CID 18590484) has the molecular formula C29H29N5S2 and a molecular weight of 511.72 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione.

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione
PubChem CID18590484
Molecular FormulaC29H29N5S2
Molecular Weight511.72 g/mol
Exact Mass511.19
IUPAC Name[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione
SMILESCN(C)c1ccc(C(=S)N2CCN(C(=S)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C29H29N5S2/c1-31(2)24-15-13-23(14-16-24)28(35)32-17-19-33(20-18-32)29(36)26-21-34(25-11-7-4-8-12-25)30-27(26)22-9-5-3-6-10-22/h3-16,21H,17-20H2,1-2H3
InChIKeyMQJMCMKWTUEEND-UHFFFAOYSA-N
XLogP5.27
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
[4-(3-chlorophenyl)piperazin-1-yl]-[4-(dimethylamino)phenyl]methanethione
CID 1180952
N-(3-benzoylphenyl)-3-[4-(dimethylamino)phenyl]-1-phenylpyrazole-4-carboxamide
CID 143451913
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2475806
(2E)-2-(dimethylhydrazinylidene)-1-(1,3-diphenylpyrazol-4-yl)ethanone
CID 12027930
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
N-(4-methylpiperazin-4-ium-1-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 9204821
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
3-(4-fluorophenyl)-N',N'-dimethyl-1-phenylpyrazole-4-carbohydrazide
CID 9163796

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione?
The IUPAC name of [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione (CID 18590484) is [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione.
What is the SMILES notation for [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione?
The canonical SMILES for [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione is CN(C)c1ccc(C(=S)N2CCN(C(=S)c3cn(-c4ccccc4)nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione?
The InChIKey is MQJMCMKWTUEEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5S2/c1-31(2)24-15-13-23(14-16-24)28(35)32-17-19-33(20-18-32)29(36)26-21-34(25-11-7-4-8-12-25)30-27(26)22-9-5-3-6-10-22/h3-16,21H,17-20H2,1-2H3.
What are the key properties of [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione?
[4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione has a molecular weight of 511.72 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[4-(1,3-diphenylpyrazole-4-carbothioyl)piperazin-1-yl]methanethione is sourced from PubChem (CID 18590484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).