1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C23H39N5S — CID 17066038

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCN1CCCC1CN(Cc1ccncc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H39N5S/c1-6-27-13-7-8-20(27)17-28(16-18-9-11-24-12-10-18)21(29)25-19-14-22(2,3)26-23(4,5)15-19/h9-12,19-20,26H,6-8,13-17H2,1-5H3,(H,25,29)
InChIKeyBZYUSTOXKAFNND-UHFFFAOYSA-N
MW417.67 g/mol
LogP3.55
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17066038) has the molecular formula C23H39N5S and a molecular weight of 417.67 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17066038
Molecular FormulaC23H39N5S
Molecular Weight417.67 g/mol
Exact Mass417.29
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCN1CCCC1CN(Cc1ccncc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C23H39N5S/c1-6-27-13-7-8-20(27)17-28(16-18-9-11-24-12-10-18)21(29)25-19-14-22(2,3)26-23(4,5)15-19/h9-12,19-20,26H,6-8,13-17H2,1-5H3,(H,25,29)
InChIKeyBZYUSTOXKAFNND-UHFFFAOYSA-N
XLogP3.55
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 53.55
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-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 17065707
N-benzyl-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51631520
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066055
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065996
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-(pyridin-4-ylmethyl)-[1,3]thiazolo[5,4-b]pyridine-2-carboxamide
CID 126800848
1-[(1-ethylpyrrolidin-2-yl)methyl]-1-[(4-hydroxyphenyl)methyl]-3-pyridin-3-ylurea
CID 75368878
N-[(2-chlorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 46961800
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
N-[(2-chlorophenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51623399
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822
3-cycloheptyl-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4188209

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17066038) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CCN1CCCC1CN(Cc1ccncc1)C(=S)NC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is BZYUSTOXKAFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5S/c1-6-27-13-7-8-20(27)17-28(16-18-9-11-24-12-10-18)21(29)25-19-14-22(2,3)26-23(4,5)15-19/h9-12,19-20,26H,6-8,13-17H2,1-5H3,(H,25,29).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 417.67 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17066038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).