3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea

C23H33N3OS — CID 17065435

IUPAC3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCN(C)c1ccc(CN(Cc2ccco2)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C23H33N3OS/c1-25(2)21-14-12-19(13-15-21)17-26(18-22-11-8-16-27-22)23(28)24-20-9-6-4-3-5-7-10-20/h8,11-16,20H,3-7,9-10,17-18H2,1-2H3,(H,24,28)
InChIKeyPLMVWEZDYSJZTA-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.34
Rot. Bonds6

About 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea

3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea (PubChem CID 17065435) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea
PubChem CID17065435
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea
SMILESCN(C)c1ccc(CN(Cc2ccco2)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C23H33N3OS/c1-25(2)21-14-12-19(13-15-21)17-26(18-22-11-8-16-27-22)23(28)24-20-9-6-4-3-5-7-10-20/h8,11-16,20H,3-7,9-10,17-18H2,1-2H3,(H,24,28)
InChIKeyPLMVWEZDYSJZTA-UHFFFAOYSA-N
XLogP5.34
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-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-cycloheptyl-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 17383933
3-cyclohexyl-1-(furan-2-ylmethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40596895
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2,2-dimethylpropanamide
CID 770757
N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 39834735
2-[acetyl(furan-2-ylmethyl)amino]-N-cycloheptylacetamide
CID 113161038
1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
CID 17065473
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-methylthiourea
CID 17369190
3-cyclobutyl-1-ethyl-1-(furan-2-ylmethyl)urea
CID 115617674
2-[bis(furan-2-ylmethyl)amino]-N-cycloheptylacetamide
CID 27118894
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea (CID 17065435) is 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea is CN(C)c1ccc(CN(Cc2ccco2)C(=S)NC2CCCCCCC2)cc1.
What is the InChIKey of 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea?
The InChIKey is PLMVWEZDYSJZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-25(2)21-14-12-19(13-15-21)17-26(18-22-11-8-16-27-22)23(28)24-20-9-6-4-3-5-7-10-20/h8,11-16,20H,3-7,9-10,17-18H2,1-2H3,(H,24,28).
What are the key properties of 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea?
3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea has a molecular weight of 399.60 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17065435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).