1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea

C16H23N3O2S — CID 94087858

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea
SMILESC[C@@H](CNC(=S)Nc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c1-12(19-6-2-3-7-19)11-17-16(22)18-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3,(H2,17,18,22)/t12-/m0/s1
InChIKeyWKELHGBPQVVVLZ-LBPRGKRZSA-N
MW321.45 g/mol
LogP2.23
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea (PubChem CID 94087858) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea
PubChem CID94087858
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea
SMILESC[C@@H](CNC(=S)Nc1ccc2c(c1)OCCO2)N1CCCC1
InChIInChI=1S/C16H23N3O2S/c1-12(19-6-2-3-7-19)11-17-16(22)18-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3,(H2,17,18,22)/t12-/m0/s1
InChIKeyWKELHGBPQVVVLZ-LBPRGKRZSA-N
XLogP2.23
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-pyrrolidin-1-ylpropyl)butanamide
CID 110353190
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
CID 92534613
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686363
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 4995858
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea (CID 94087858) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea is C[C@@H](CNC(=S)Nc1ccc2c(c1)OCCO2)N1CCCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea?
The InChIKey is WKELHGBPQVVVLZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12(19-6-2-3-7-19)11-17-16(22)18-13-4-5-14-15(10-13)21-9-8-20-14/h4-5,10,12H,2-3,6-9,11H2,1H3,(H2,17,18,22)/t12-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-2-pyrrolidin-1-ylpropyl]thiourea is sourced from PubChem (CID 94087858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).