(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide

C21H24N2O3S — CID 8726950

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O3S/c1-24-17-7-4-15(5-8-17)14-22-21(27)23-10-2-3-18(23)16-6-9-19-20(13-16)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3,(H,22,27)/t18-/m1/s1
InChIKeyNYVMTHGTUMBPJO-GOSISDBHSA-N
MW384.50 g/mol
LogP3.68
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide (PubChem CID 8726950) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
PubChem CID8726950
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H24N2O3S/c1-24-17-7-4-15(5-8-17)14-22-21(27)23-10-2-3-18(23)16-6-9-19-20(13-16)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3,(H,22,27)/t18-/m1/s1
InChIKeyNYVMTHGTUMBPJO-GOSISDBHSA-N
XLogP3.68
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide
CID 11937798
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46693300
(2S)-N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbothioamide
CID 9215132
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
N-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 18130250
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-(3,5-dimethoxyphenyl)propan-1-one
CID 18130265
N-[[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 39964759
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[2-(4-methoxyphenoxy)ethylamino]ethanone
CID 47011127
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 39910749
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 112766874
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide (CID 8726950) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide is COc1ccc(CNC(=S)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
The InChIKey is NYVMTHGTUMBPJO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-24-17-7-4-15(5-8-17)14-22-21(27)23-10-2-3-18(23)16-6-9-19-20(13-16)26-12-11-25-19/h4-9,13,18H,2-3,10-12,14H2,1H3,(H,22,27)/t18-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide has a molecular weight of 384.50 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 8726950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).