3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

C22H34N2O2S — CID 17065543

IUPAC3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(CN(CC2CCCO2)C(=S)NC2CCCCCCC2)c1
InChIInChI=1S/C22H34N2O2S/c1-25-20-12-7-9-18(15-20)16-24(17-21-13-8-14-26-21)22(27)23-19-10-5-3-2-4-6-11-19/h7,9,12,15,19,21H,2-6,8,10-11,13-14,16-17H2,1H3,(H,23,27)
InChIKeyBFDZEASGHTXNHX-UHFFFAOYSA-N
MW390.59 g/mol
LogP4.66
Rot. Bonds6

About 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea

3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 17065543) has the molecular formula C22H34N2O2S and a molecular weight of 390.59 g/mol. Its IUPAC name is 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
PubChem CID17065543
Molecular FormulaC22H34N2O2S
Molecular Weight390.59 g/mol
Exact Mass390.23
IUPAC Name3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(CN(CC2CCCO2)C(=S)NC2CCCCCCC2)c1
InChIInChI=1S/C22H34N2O2S/c1-25-20-12-7-9-18(15-20)16-24(17-21-13-8-14-26-21)22(27)23-19-10-5-3-2-4-6-11-19/h7,9,12,15,19,21H,2-6,8,10-11,13-14,16-17H2,1H3,(H,23,27)
InChIKeyBFDZEASGHTXNHX-UHFFFAOYSA-N
XLogP4.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4105893
4-[[(3-methoxyphenyl)methyl-(oxolan-2-ylmethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025010
3-cyclopentyl-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 116507613
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
3-cyclohexyl-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40596895
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 124591748
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95050157
3-amino-N-[(3-methoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 124611067
N-[(3-methoxyphenyl)methyl]-5-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 75387976
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1157151
N-[(3-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)formamide
CID 87894906

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea (CID 17065543) is 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is COc1cccc(CN(CC2CCCO2)C(=S)NC2CCCCCCC2)c1.
What is the InChIKey of 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BFDZEASGHTXNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O2S/c1-25-20-12-7-9-18(15-20)16-24(17-21-13-8-14-26-21)22(27)23-19-10-5-3-2-4-6-11-19/h7,9,12,15,19,21H,2-6,8,10-11,13-14,16-17H2,1H3,(H,23,27).
What are the key properties of 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea?
3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 390.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[(3-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 17065543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).