4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C16H17F3N4S2 — CID 54499776

IUPAC4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C16H17F3N4S2/c1-22-6-8-23(9-7-22)15(24)21-14-20-13(10-25-14)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,24)
InChIKeyYBPVHPPIEUCOHT-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.77
Rot. Bonds2

About 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide

4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 54499776) has the molecular formula C16H17F3N4S2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID54499776
Molecular FormulaC16H17F3N4S2
Molecular Weight386.47 g/mol
Exact Mass386.08
IUPAC Name4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CC1
InChIInChI=1S/C16H17F3N4S2/c1-22-6-8-23(9-7-22)15(24)21-14-20-13(10-25-14)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,24)
InChIKeyYBPVHPPIEUCOHT-UHFFFAOYSA-N
XLogP3.77
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 54455435
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 7948246
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534791
4-methyl-N-(1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 5377032
2-methyl-2-[[5-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propanoic acid
CID 24780545
N-[4-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 46950967
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 7917212
2-N,5-N-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 4295617
N-(3,5-dichlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 18507812
3,3-dimethyl-2-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]butanal
CID 174721637
N-(4-phenyl-1,3-thiazol-2-yl)-3-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 155541688
1-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]ethanol
CID 55183999

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 54499776) is 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CN1CCN(C(=S)Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)CC1.
What is the InChIKey of 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is YBPVHPPIEUCOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4S2/c1-22-6-8-23(9-7-22)15(24)21-14-20-13(10-25-14)11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3,(H,20,21,24).
What are the key properties of 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 386.47 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 54499776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).