3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

C22H34FN3OS — CID 17065692

IUPAC3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccccc1CN(CCN1CCOCC1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C22H34FN3OS/c23-21-11-7-6-8-19(21)18-26(13-12-25-14-16-27-17-15-25)22(28)24-20-9-4-2-1-3-5-10-20/h6-8,11,20H,1-5,9-10,12-18H2,(H,24,28)
InChIKeyODHKQBBRNYUCCB-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.95
Rot. Bonds6

About 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea

3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 17065692) has the molecular formula C22H34FN3OS and a molecular weight of 407.60 g/mol. Its IUPAC name is 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID17065692
Molecular FormulaC22H34FN3OS
Molecular Weight407.60 g/mol
Exact Mass407.24
IUPAC Name3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccccc1CN(CCN1CCOCC1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C22H34FN3OS/c23-21-11-7-6-8-19(21)18-26(13-12-25-14-16-27-17-15-25)22(28)24-20-9-4-2-1-3-5-10-20/h6-8,11,20H,1-5,9-10,12-18H2,(H,24,28)
InChIKeyODHKQBBRNYUCCB-UHFFFAOYSA-N
XLogP3.95
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.95
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

1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066016
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-cycloheptyl-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 4188209
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
3-cyclooctyl-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17065621
3-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1136959
3-(4-chloro-3-methoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4099431
3-cyclopropyl-1-[[2-[(2-methylphenyl)methylsulfonyl]-3-propan-2-ylimidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 42824541
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1133807
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-[(2-methoxyphenyl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4622864
1-[(4-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(4-phenylphenyl)thiourea
CID 4569956

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea (CID 17065692) is 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is Fc1ccccc1CN(CCN1CCOCC1)C(=S)NC1CCCCCCC1.
What is the InChIKey of 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is ODHKQBBRNYUCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3OS/c23-21-11-7-6-8-19(21)18-26(13-12-25-14-16-27-17-15-25)22(28)24-20-9-4-2-1-3-5-10-20/h6-8,11,20H,1-5,9-10,12-18H2,(H,24,28).
What are the key properties of 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea?
3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 407.60 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 17065692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).