4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide

C16H23N3S — CID 3449075

IUPAC4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3S/c1-14(2)12-17-16(20)19-10-8-18(9-11-19)13-15-6-4-3-5-7-15/h3-7H,1,8-13H2,2H3,(H,17,20)
InChIKeyXHIZPRCRTMWSTB-UHFFFAOYSA-N
MW289.45 g/mol
LogP2.25
Rot. Bonds4

About 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide

4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide (PubChem CID 3449075) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
PubChem CID3449075
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide
SMILESC=C(C)CNC(=S)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C16H23N3S/c1-14(2)12-17-16(20)19-10-8-18(9-11-19)13-15-6-4-3-5-7-15/h3-7H,1,8-13H2,2H3,(H,17,20)
InChIKeyXHIZPRCRTMWSTB-UHFFFAOYSA-N
XLogP2.25
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(4-benzylpiperazin-1-yl)-(2-methylprop-2-enylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110960277
4-benzyl-N-cyclopropylpiperazine-1-carbothioamide
CID 7942209
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
4-benzyl-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11936690
(4-benzylpiperazin-1-yl)-(2-methylphenyl)methanethione
CID 101069895
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
N-(4-benzylpiperazine-1-carbothioyl)cyclohexanecarboxamide
CID 2408859
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
N-(2-methylprop-2-enyl)piperazin-4-ium-1-carbothioamide
CID 6946539
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
1-(4-benzylpiperazin-1-yl)-2-(butan-2-ylamino)ethanone
CID 60684325

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide (CID 3449075) is 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide is C=C(C)CNC(=S)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
The InChIKey is XHIZPRCRTMWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-14(2)12-17-16(20)19-10-8-18(9-11-19)13-15-6-4-3-5-7-15/h3-7H,1,8-13H2,2H3,(H,17,20).
What are the key properties of 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide?
4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2-methylprop-2-enyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3449075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).