4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide

C20H25N3S — CID 892410

IUPAC4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBUBMOMNOVFVHTB-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.82
Rot. Bonds3

About 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide

4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 892410) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID892410
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1
InChIInChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBUBMOMNOVFVHTB-UHFFFAOYSA-N
XLogP3.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1,3-Bis(o-tolyl)thiourea
CID 688028
3,4-Dihydro-4,4,6-trimethyl-1-(4-methylphenyl)-2(1H)-pyrimidinethione
CID 704292
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
Carbanilide, 4-methylthio-
CID 853904
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 805906
N-(3-methylphenyl)-1-piperidinecarbothioamide
CID 723471
5-Ethyl-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751652
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide (CID 892410) is 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)c(C)c1.
What is the InChIKey of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is BUBMOMNOVFVHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-16-8-9-19(17(2)14-16)21-20(24)23-12-10-22(11-13-23)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15H2,1-2H3,(H,21,24).
What are the key properties of 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide?
4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 339.51 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,4-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 892410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).