3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

C22H36N4OS — CID 17065733

IUPAC3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccn1
InChIInChI=1S/C22H36N4OS/c28-22(24-20-9-4-2-1-3-5-10-20)26(19-21-11-6-7-12-23-21)14-8-13-25-15-17-27-18-16-25/h6-7,11-12,20H,1-5,8-10,13-19H2,(H,24,28)
InChIKeyIMGFQKMUKQHRRR-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.59
Rot. Bonds7

About 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17065733) has the molecular formula C22H36N4OS and a molecular weight of 404.62 g/mol. Its IUPAC name is 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17065733
Molecular FormulaC22H36N4OS
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Name3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccn1
InChIInChI=1S/C22H36N4OS/c28-22(24-20-9-4-2-1-3-5-10-20)26(19-21-11-6-7-12-23-21)14-8-13-25-15-17-27-18-16-25/h6-7,11-12,20H,1-5,8-10,13-19H2,(H,24,28)
InChIKeyIMGFQKMUKQHRRR-UHFFFAOYSA-N
XLogP3.59
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.59
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

1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-cycloheptyl-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4188209
3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065692
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5052134
ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 17065699
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
N-[(2-chlorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)cyclopentanecarboxamide
CID 42701433
3-cyclohexyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3572608
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 17065733) is 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is S=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccn1.
What is the InChIKey of 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is IMGFQKMUKQHRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4OS/c28-22(24-20-9-4-2-1-3-5-10-20)26(19-21-11-6-7-12-23-21)14-8-13-25-15-17-27-18-16-25/h6-7,11-12,20H,1-5,8-10,13-19H2,(H,24,28).
What are the key properties of 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 404.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17065733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).