(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide

C19H18ClFN2O2S — CID 142391792

IUPAC(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O2S/c1-11-8-23(9-15(11)14-4-2-12(21)6-16(14)20)19(26)22-13-3-5-17-18(7-13)25-10-24-17/h2-7,11,15H,8-10H2,1H3,(H,22,26)/t11-,15?/m0/s1
InChIKeyWXDQWBKVLIPNHU-VPHXOMNUSA-N
MW392.88 g/mol
LogP4.64
Rot. Bonds2

About (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide

(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide (PubChem CID 142391792) has the molecular formula C19H18ClFN2O2S and a molecular weight of 392.88 g/mol. Its IUPAC name is (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide
PubChem CID142391792
Molecular FormulaC19H18ClFN2O2S
Molecular Weight392.88 g/mol
Exact Mass392.08
IUPAC Name(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide
SMILESC[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)CC1c1ccc(F)cc1Cl
InChIInChI=1S/C19H18ClFN2O2S/c1-11-8-23(9-15(11)14-4-2-12(21)6-16(14)20)19(26)22-13-3-5-17-18(7-13)25-10-24-17/h2-7,11,15H,8-10H2,1H3,(H,22,26)/t11-,15?/m0/s1
InChIKeyWXDQWBKVLIPNHU-VPHXOMNUSA-N
XLogP4.64
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide?
The IUPAC name of (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide (CID 142391792) is (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide is C[C@H]1CN(C(=S)Nc2ccc3c(c2)OCO3)CC1c1ccc(F)cc1Cl.
What is the InChIKey of (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide?
The InChIKey is WXDQWBKVLIPNHU-VPHXOMNUSA-N. The full InChI is InChI=1S/C19H18ClFN2O2S/c1-11-8-23(9-15(11)14-4-2-12(21)6-16(14)20)19(26)22-13-3-5-17-18(7-13)25-10-24-17/h2-7,11,15H,8-10H2,1H3,(H,22,26)/t11-,15?/m0/s1.
What are the key properties of (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide?
(4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide has a molecular weight of 392.88 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(1,3-benzodioxol-5-yl)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 142391792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).