1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea

C23H37N3OS — CID 17065602

IUPAC1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C23H37N3OS/c28-23(24-22-12-7-2-1-3-8-13-22)26(20-21-10-5-4-6-11-21)15-9-14-25-16-18-27-19-17-25/h4-6,10-11,22H,1-3,7-9,12-20H2,(H,24,28)
InChIKeyHMXAGFRTAGWNTK-UHFFFAOYSA-N
MW403.64 g/mol
LogP4.20
Rot. Bonds7

About 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea

1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 17065602) has the molecular formula C23H37N3OS and a molecular weight of 403.64 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID17065602
Molecular FormulaC23H37N3OS
Molecular Weight403.64 g/mol
Exact Mass403.27
IUPAC Name1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccc1
InChIInChI=1S/C23H37N3OS/c28-23(24-22-12-7-2-1-3-8-13-22)26(20-21-10-5-4-6-11-21)15-9-14-25-16-18-27-19-17-25/h4-6,10-11,22H,1-3,7-9,12-20H2,(H,24,28)
InChIKeyHMXAGFRTAGWNTK-UHFFFAOYSA-N
XLogP4.20
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
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
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
N-benzyl-2-[cyclohexylcarbamoyl(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3455332
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3399860
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
3-cyclohexyl-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)urea
CID 3572608
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea (CID 17065602) is 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea is S=C(NC1CCCCCCC1)N(CCCN1CCOCC1)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is HMXAGFRTAGWNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3OS/c28-23(24-22-12-7-2-1-3-8-13-22)26(20-21-10-5-4-6-11-21)15-9-14-25-16-18-27-19-17-25/h4-6,10-11,22H,1-3,7-9,12-20H2,(H,24,28).
What are the key properties of 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea?
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 403.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 17065602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).