N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C15H18F3N3S — CID 2168966

IUPACN-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3S/c1-2-6-19-14(22)21-9-7-20(8-10-21)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2,(H,19,22)
InChIKeyDJBARJXKFZWMOY-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.89
Rot. Bonds3

About N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 2168966) has the molecular formula C15H18F3N3S and a molecular weight of 329.39 g/mol. Its IUPAC name is N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID2168966
Molecular FormulaC15H18F3N3S
Molecular Weight329.39 g/mol
Exact Mass329.12
IUPAC NameN-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3S/c1-2-6-19-14(22)21-9-7-20(8-10-21)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2,(H,19,22)
InChIKeyDJBARJXKFZWMOY-UHFFFAOYSA-N
XLogP2.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.89
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

1-(3-(Trifluoromethyl)phenyl)piperazine
CID 4296
Methiuron
CID 3034319
TFMPP hydrochloride
CID 3084246
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
CID 693288
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
3,4-Dihydro-4,4,6-trimethyl-1-(3-methylphenyl)-2(1H)-pyrimidinethione
CID 748441
1-(2-(Trifluoromethyl)phenyl)piperazine
CID 2777670
1-Benzyl-3-phenyl-2-thiourea
CID 668300
3-(Trifluoromethyl)phenylthiourea
CID 735844
Fluprazine
CID 71153

Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 2168966) is N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is C=CCNC(=S)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is DJBARJXKFZWMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3S/c1-2-6-19-14(22)21-9-7-20(8-10-21)13-5-3-4-12(11-13)15(16,17)18/h2-5,11H,1,6-10H2,(H,19,22).
What are the key properties of N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 329.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2168966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).