1-(4-benzylpiperazin-1-yl)-3-phenylthiourea

C18H22N4S — CID 154358323

IUPAC1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N4S/c23-18(19-17-9-5-2-6-10-17)20-22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,19,20,23)
InChIKeyAPFNQZJIBOXJPC-UHFFFAOYSA-N
MW326.47 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea

1-(4-benzylpiperazin-1-yl)-3-phenylthiourea (PubChem CID 154358323) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
PubChem CID154358323
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)NN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H22N4S/c23-18(19-17-9-5-2-6-10-17)20-22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,19,20,23)
InChIKeyAPFNQZJIBOXJPC-UHFFFAOYSA-N
XLogP2.71
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-anilinophenyl)-3-(4-methylpiperazin-1-yl)thiourea
CID 941685
1-[amino-(4-benzylpiperazin-1-ium-1-ylidene)methyl]-3-phenylthiourea
CID 6343099
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-benzyl-N-ethylpiperazin-1-amine
CID 67164318
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-benzyl-N-[1-(4-bromophenyl)ethenyl]piperazin-1-amine
CID 2273174
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-pyridin-4-ylthiourea
CID 10066740
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 3814369
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
bis(copper(1+));bis(hexafluoroantimony(1-));hydrogen peroxide;bis(1,4,7-tribenzyl-1,4,7-triazonane)
CID 16687390
1-benzyl-3-(4-methylpiperazin-1-yl)thiourea
CID 3938242

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea (CID 154358323) is 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea is S=C(Nc1ccccc1)NN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea?
The InChIKey is APFNQZJIBOXJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c23-18(19-17-9-5-2-6-10-17)20-22-13-11-21(12-14-22)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H2,19,20,23).
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea?
1-(4-benzylpiperazin-1-yl)-3-phenylthiourea has a molecular weight of 326.47 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-phenylthiourea is sourced from PubChem (CID 154358323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).