1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea

C22H28N4O3S — CID 164612272

IUPAC1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
SMILESCC(C)(C)NC(=S)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)25-21(30)24-15-6-9-26(12-15)20(14-4-7-23-8-5-14)16-10-18-19(11-17(16)27)29-13-28-18/h4-5,7-8,10-11,15,20,27H,6,9,12-13H2,1-3H3,(H2,24,25,30)/t15-,20?/m1/s1
InChIKeyLMAUICIGWPTPHO-IWPPFLRJSA-N
MW428.56 g/mol
LogP2.94
Rot. Bonds4

About 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea

1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea (PubChem CID 164612272) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
PubChem CID164612272
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea
SMILESCC(C)(C)NC(=S)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C22H28N4O3S/c1-22(2,3)25-21(30)24-15-6-9-26(12-15)20(14-4-7-23-8-5-14)16-10-18-19(11-17(16)27)29-13-28-18/h4-5,7-8,10-11,15,20,27H,6,9,12-13H2,1-3H3,(H2,24,25,30)/t15-,20?/m1/s1
InChIKeyLMAUICIGWPTPHO-IWPPFLRJSA-N
XLogP2.94
TPSA78.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea (CID 164612272) is 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea is CC(C)(C)NC(=S)N[C@@H]1CCN(C(c2ccncc2)c2cc3c(cc2O)OCO3)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea?
The InChIKey is LMAUICIGWPTPHO-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-22(2,3)25-21(30)24-15-6-9-26(12-15)20(14-4-7-23-8-5-14)16-10-18-19(11-17(16)27)29-13-28-18/h4-5,7-8,10-11,15,20,27H,6,9,12-13H2,1-3H3,(H2,24,25,30)/t15-,20?/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea?
1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea has a molecular weight of 428.56 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-[(6-hydroxy-1,3-benzodioxol-5-yl)-pyridin-4-ylmethyl]pyrrolidin-3-yl]thiourea is sourced from PubChem (CID 164612272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).