[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea

C13H17F3N4S — CID 169357396

IUPAC[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(N)=S)CC1
InChIInChI=1S/C13H17F3N4S/c1-19-4-6-20(7-5-19)11-3-2-9(13(14,15)16)8-10(11)18-12(17)21/h2-3,8H,4-7H2,1H3,(H3,17,18,21)
InChIKeyYYZZLNRNOALBHY-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.11
Rot. Bonds2

About [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea

[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 169357396) has the molecular formula C13H17F3N4S and a molecular weight of 318.37 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
PubChem CID169357396
Molecular FormulaC13H17F3N4S
Molecular Weight318.37 g/mol
Exact Mass318.11
IUPAC Name[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(N)=S)CC1
InChIInChI=1S/C13H17F3N4S/c1-19-4-6-20(7-5-19)11-3-2-9(13(14,15)16)8-10(11)18-12(17)21/h2-3,8H,4-7H2,1H3,(H3,17,18,21)
InChIKeyYYZZLNRNOALBHY-UHFFFAOYSA-N
XLogP2.11
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.11
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

N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
3-(carbamothioylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 169358475
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
1-chloro-3-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168638004
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 3472528
2-methyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 26726075
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
1-methyl-4-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 70812559
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea (CID 169357396) is [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea is CN1CCN(c2ccc(C(F)(F)F)cc2NC(N)=S)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is YYZZLNRNOALBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4S/c1-19-4-6-20(7-5-19)11-3-2-9(13(14,15)16)8-10(11)18-12(17)21/h2-3,8H,4-7H2,1H3,(H3,17,18,21).
What are the key properties of [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea?
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 318.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 169357396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).