5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione

C61H62N8O3S5 — CID 161294057

IUPAC5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione
SMILESCCCN1C(=S)CC=C1c1cccnc1.COc1cc(C)ccc1-c1csc(=S)n1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1ccncc1
InChIInChI=1S/C17H16N2OS2.2C16H16N2OS.C12H14N2S/c1-12-5-6-14(16(8-12)20-2)15-11-22-17(21)19(15)10-13-4-3-7-18-9-13;19-16(14-6-2-1-3-7-14)9-8-15(20)18(16)12-13-5-4-10-17-11-13;19-16(14-4-2-1-3-5-14)9-6-15(20)18(16)12-13-7-10-17-11-8-13;1-2-8-14-11(5-6-12(14)15)10-4-3-7-13-9-10/h3-9,11H,10H2,1-2H3;1-7,10-11,19H,8-9,12H2;1-5,7-8,10-11,19H,6,9,12H2;3-5,7,9H,2,6,8H2,1H3
InChIKeyVGSXNQBTLMKQCT-UHFFFAOYSA-N
MW1115.55 g/mol
LogP13.27
Rot. Bonds13

About 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione

5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione (PubChem CID 161294057) has the molecular formula C61H62N8O3S5 and a molecular weight of 1115.55 g/mol. Its IUPAC name is 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione.

Molecular Properties

Compound Name5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione
PubChem CID161294057
Molecular FormulaC61H62N8O3S5
Molecular Weight1115.55 g/mol
Exact Mass1114.35
IUPAC Name5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione
SMILESCCCN1C(=S)CC=C1c1cccnc1.COc1cc(C)ccc1-c1csc(=S)n1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1ccncc1
InChIInChI=1S/C17H16N2OS2.2C16H16N2OS.C12H14N2S/c1-12-5-6-14(16(8-12)20-2)15-11-22-17(21)19(15)10-13-4-3-7-18-9-13;19-16(14-6-2-1-3-7-14)9-8-15(20)18(16)12-13-5-4-10-17-11-13;19-16(14-4-2-1-3-5-14)9-6-15(20)18(16)12-13-7-10-17-11-8-13;1-2-8-14-11(5-6-12(14)15)10-4-3-7-13-9-10/h3-9,11H,10H2,1-2H3;1-7,10-11,19H,8-9,12H2;1-5,7-8,10-11,19H,6,9,12H2;3-5,7,9H,2,6,8H2,1H3
InChIKeyVGSXNQBTLMKQCT-UHFFFAOYSA-N
XLogP13.27
TPSA115.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001115.55
LogP ≤ 513.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione?
The IUPAC name of 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione (CID 161294057) is 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione.
What is the SMILES notation for 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione?
The canonical SMILES for 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione is CCCN1C(=S)CC=C1c1cccnc1.COc1cc(C)ccc1-c1csc(=S)n1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1cccnc1.OC1(c2ccccc2)CCC(=S)N1Cc1ccncc1.
What is the InChIKey of 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione?
The InChIKey is VGSXNQBTLMKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS2.2C16H16N2OS.C12H14N2S/c1-12-5-6-14(16(8-12)20-2)15-11-22-17(21)19(15)10-13-4-3-7-18-9-13;19-16(14-6-2-1-3-7-14)9-8-15(20)18(16)12-13-5-4-10-17-11-13;19-16(14-4-2-1-3-5-14)9-6-15(20)18(16)12-13-7-10-17-11-8-13;1-2-8-14-11(5-6-12(14)15)10-4-3-7-13-9-10/h3-9,11H,10H2,1-2H3;1-7,10-11,19H,8-9,12H2;1-5,7-8,10-11,19H,6,9,12H2;3-5,7,9H,2,6,8H2,1H3.
What are the key properties of 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione?
5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione has a molecular weight of 1115.55 g/mol, XLogP of 13.27, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2-thione;5-hydroxy-5-phenyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-thione;4-(2-methoxy-4-methylphenyl)-3-(pyridin-3-ylmethyl)-1,3-thiazole-2-thione;1-propyl-5-pyridin-3-yl-3H-pyrrole-2-thione is sourced from PubChem (CID 161294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).