(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

C17H18F3N3S — CID 97010091

IUPAC(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESCn1cccc1[C@H]1CCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3S/c1-22-9-3-7-14(22)15-8-4-10-23(15)16(24)21-13-6-2-5-12(11-13)17(18,19)20/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyRTVUFCXKEPLCFK-OAHLLOKOSA-N
MW353.41 g/mol
LogP4.58
Rot. Bonds2

About (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (PubChem CID 97010091) has the molecular formula C17H18F3N3S and a molecular weight of 353.41 g/mol. Its IUPAC name is (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
PubChem CID97010091
Molecular FormulaC17H18F3N3S
Molecular Weight353.41 g/mol
Exact Mass353.12
IUPAC Name(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
SMILESCn1cccc1[C@H]1CCCN1C(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3S/c1-22-9-3-7-14(22)15-8-4-10-23(15)16(24)21-13-6-2-5-12(11-13)17(18,19)20/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,21,24)/t15-/m1/s1
InChIKeyRTVUFCXKEPLCFK-OAHLLOKOSA-N
XLogP4.58
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
CID 112837949
2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
CID 21320189
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
N-(3-ethylphenyl)-2-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 45489222
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
CID 71900893
N-[1-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperidin-3-yl]acetamide
CID 134118268
N-[4-methyl-3-[[2-(1-methylpyrrol-2-yl)pyrrolidine-1-carbonyl]amino]phenyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 75656234
(2S,10R)-N-[3-(trifluoromethyl)phenyl]-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide
CID 171157063
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxo-N-phenylacetamide
CID 96556355
(2S,3S)-2-(hydroxymethyl)-3-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 97083086

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide (CID 97010091) is (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is Cn1cccc1[C@H]1CCCN1C(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
The InChIKey is RTVUFCXKEPLCFK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18F3N3S/c1-22-9-3-7-14(22)15-8-4-10-23(15)16(24)21-13-6-2-5-12(11-13)17(18,19)20/h2-3,5-7,9,11,15H,4,8,10H2,1H3,(H,21,24)/t15-/m1/s1.
What are the key properties of (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide?
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide has a molecular weight of 353.41 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 97010091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).