N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide

C15H20F3N3O3S2 — CID 8676167

IUPACN-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N3O3S2/c1-2-7-19-14(25)20-8-10-21(11-9-20)26(22,23)13-5-3-12(4-6-13)24-15(16,17)18/h3-6H,2,7-11H2,1H3,(H,19,25)
InChIKeyYMNHHKGNXYQYHJ-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.18
Rot. Bonds5

About N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide

N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide (PubChem CID 8676167) has the molecular formula C15H20F3N3O3S2 and a molecular weight of 411.47 g/mol. Its IUPAC name is N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
PubChem CID8676167
Molecular FormulaC15H20F3N3O3S2
Molecular Weight411.47 g/mol
Exact Mass411.09
IUPAC NameN-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H20F3N3O3S2/c1-2-7-19-14(25)20-8-10-21(11-9-20)26(22,23)13-5-3-12(4-6-13)24-15(16,17)18/h3-6H,2,7-11H2,1H3,(H,19,25)
InChIKeyYMNHHKGNXYQYHJ-UHFFFAOYSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carboxamide
CID 55912059
N-[2-(4-methoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375609
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
4-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 8677531
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 26203941
N-[2-oxo-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]ethyl]benzamide
CID 24544072
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
dimethyl-[2-[[4-(4-methylphenyl)sulfonylpiperazine-1-carbothioyl]amino]ethyl]azanium
CID 8743471
N-[2-(dimethylamino)ethyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743472

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide (CID 8676167) is N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide?
The InChIKey is YMNHHKGNXYQYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S2/c1-2-7-19-14(25)20-8-10-21(11-9-20)26(22,23)13-5-3-12(4-6-13)24-15(16,17)18/h3-6H,2,7-11H2,1H3,(H,19,25).
What are the key properties of N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide?
N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide has a molecular weight of 411.47 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8676167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).