(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide

C19H19ClN2O2S — CID 8726871

IUPAC(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O2S/c20-14-4-6-15(7-5-14)21-19(25)22-9-1-2-16(22)13-3-8-17-18(12-13)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2,(H,21,25)/t16-/m1/s1
InChIKeyCPOPWQQOZVGZJR-MRXNPFEDSA-N
MW374.89 g/mol
LogP4.65
Rot. Bonds2

About (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide

(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide (PubChem CID 8726871) has the molecular formula C19H19ClN2O2S and a molecular weight of 374.89 g/mol. Its IUPAC name is (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
PubChem CID8726871
Molecular FormulaC19H19ClN2O2S
Molecular Weight374.89 g/mol
Exact Mass374.09
IUPAC Name(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O2S/c20-14-4-6-15(7-5-14)21-19(25)22-9-1-2-16(22)13-3-8-17-18(12-13)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2,(H,21,25)/t16-/m1/s1
InChIKeyCPOPWQQOZVGZJR-MRXNPFEDSA-N
XLogP4.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 9215152
(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
CID 9215132
N-(4-chlorophenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434741
N-(4-chlorophenyl)-2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434739
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 9398885
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
(4-chloro-2-fluorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 46635869
(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide (CID 8726871) is (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
The InChIKey is CPOPWQQOZVGZJR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19ClN2O2S/c20-14-4-6-15(7-5-14)21-19(25)22-9-1-2-16(22)13-3-8-17-18(12-13)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2,(H,21,25)/t16-/m1/s1.
What are the key properties of (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide?
(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide has a molecular weight of 374.89 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 8726871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).