N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

C25H31N5S — CID 19291590

IUPACN-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(Cc3c(C)nn(-c4ccccc4)c3C)CC2)c1C
InChIInChI=1S/C25H31N5S/c1-18-9-8-12-24(19(18)2)26-25(31)29-15-13-28(14-16-29)17-23-20(3)27-30(21(23)4)22-10-6-5-7-11-22/h5-12H,13-17H2,1-4H3,(H,26,31)
InChIKeyWPKXUGPWHRVUTH-UHFFFAOYSA-N
MW433.63 g/mol
LogP4.62
Rot. Bonds4

About N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide

N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (PubChem CID 19291590) has the molecular formula C25H31N5S and a molecular weight of 433.63 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
PubChem CID19291590
Molecular FormulaC25H31N5S
Molecular Weight433.63 g/mol
Exact Mass433.23
IUPAC NameN-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(Cc3c(C)nn(-c4ccccc4)c3C)CC2)c1C
InChIInChI=1S/C25H31N5S/c1-18-9-8-12-24(19(18)2)26-25(31)29-15-13-28(14-16-29)17-23-20(3)27-30(21(23)4)22-10-6-5-7-11-22/h5-12H,13-17H2,1-4H3,(H,26,31)
InChIKeyWPKXUGPWHRVUTH-UHFFFAOYSA-N
XLogP4.62
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 19291616
N-(1-benzylpyrazol-4-yl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291627
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291621
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
N-(2,6-dimethylphenyl)-2-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 31785045
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614
1-(2,3-dimethylphenyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiourea
CID 3904206
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide (CID 19291590) is N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(Cc3c(C)nn(-c4ccccc4)c3C)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
The InChIKey is WPKXUGPWHRVUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5S/c1-18-9-8-12-24(19(18)2)26-25(31)29-15-13-28(14-16-29)17-23-20(3)27-30(21(23)4)22-10-6-5-7-11-22/h5-12H,13-17H2,1-4H3,(H,26,31).
What are the key properties of N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide?
N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide has a molecular weight of 433.63 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).