(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide

C19H21FN2S — CID 97021167

IUPAC(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCC[C@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H21FN2S/c1-14(15-7-3-2-4-8-15)21-19(23)22-12-6-11-18(22)16-9-5-10-17(20)13-16/h2-5,7-10,13-14,18H,6,11-12H2,1H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyBLBAFQKAHLSWPG-KSSFIOAISA-N
MW328.46 g/mol
LogP4.60
Rot. Bonds3

About (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide

(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide (PubChem CID 97021167) has the molecular formula C19H21FN2S and a molecular weight of 328.46 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
PubChem CID97021167
Molecular FormulaC19H21FN2S
Molecular Weight328.46 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCC[C@H]1c1cccc(F)c1)c1ccccc1
InChIInChI=1S/C19H21FN2S/c1-14(15-7-3-2-4-8-15)21-19(23)22-12-6-11-18(22)16-9-5-10-17(20)13-16/h2-5,7-10,13-14,18H,6,11-12H2,1H3,(H,21,23)/t14-,18-/m0/s1
InChIKeyBLBAFQKAHLSWPG-KSSFIOAISA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-fluorophenyl)-N-[(1R)-1-phenylethyl]pyrrolidine-1-carbothioamide
CID 97021166
2-(3-fluorophenyl)-N-(1-phenylethyl)pyrrolidine-1-carbothioamide
CID 71890655
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
CID 97021175
[1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]urea
CID 47382100
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
(2R)-4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]piperazine-1-carbothioamide
CID 98786040
(2S)-2-(3-fluorophenyl)-N-[(1R)-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethyl]pyrrolidine-1-carboxamide
CID 124885197
N,N-dimethyl-1-(1-phenylethylcarbamothioyl)pyrrolidine-2-carboxamide
CID 71893825
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide?
The IUPAC name of (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide (CID 97021167) is (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide is C[C@H](NC(=S)N1CCC[C@H]1c1cccc(F)c1)c1ccccc1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide?
The InChIKey is BLBAFQKAHLSWPG-KSSFIOAISA-N. The full InChI is InChI=1S/C19H21FN2S/c1-14(15-7-3-2-4-8-15)21-19(23)22-12-6-11-18(22)16-9-5-10-17(20)13-16/h2-5,7-10,13-14,18H,6,11-12H2,1H3,(H,21,23)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide?
(2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide has a molecular weight of 328.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 97021167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).