1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea

C20H26N4OS — CID 17370493

IUPAC1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(CCCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C20H26N4OS/c26-20(22-19-8-4-9-21-16-19)24(17-18-6-2-1-3-7-18)11-5-10-23-12-14-25-15-13-23/h1-4,6-9,16H,5,10-15,17H2,(H,22,26)
InChIKeyJYBPFTXFOBXEIR-UHFFFAOYSA-N
MW370.52 g/mol
LogP3.00
Rot. Bonds7

About 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea

1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea (PubChem CID 17370493) has the molecular formula C20H26N4OS and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
PubChem CID17370493
Molecular FormulaC20H26N4OS
Molecular Weight370.52 g/mol
Exact Mass370.18
IUPAC Name1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(CCCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C20H26N4OS/c26-20(22-19-8-4-9-21-16-19)24(17-18-6-2-1-3-7-18)11-5-10-23-12-14-25-15-13-23/h1-4,6-9,16H,5,10-15,17H2,(H,22,26)
InChIKeyJYBPFTXFOBXEIR-UHFFFAOYSA-N
XLogP3.00
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.00
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

3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4319541
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
3-(2,3-dichlorophenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371072
N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 25030537
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
3-(3-ethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204635
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea (CID 17370493) is 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea is S=C(Nc1cccnc1)N(CCCN1CCOCC1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea?
The InChIKey is JYBPFTXFOBXEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4OS/c26-20(22-19-8-4-9-21-16-19)24(17-18-6-2-1-3-7-18)11-5-10-23-12-14-25-15-13-23/h1-4,6-9,16H,5,10-15,17H2,(H,22,26).
What are the key properties of 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea?
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea has a molecular weight of 370.52 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 17370493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).