1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

C23H37N3S — CID 17065707

IUPAC1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
SMILESCCN1CCCC1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C23H37N3S/c1-2-25-17-11-16-22(25)19-26(18-20-12-7-6-8-13-20)23(27)24-21-14-9-4-3-5-10-15-21/h6-8,12-13,21-22H,2-5,9-11,14-19H2,1H3,(H,24,27)
InChIKeyFENZLRBTJAJMSM-UHFFFAOYSA-N
MW387.64 g/mol
LogP4.96
Rot. Bonds6

About 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea

1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (PubChem CID 17065707) has the molecular formula C23H37N3S and a molecular weight of 387.64 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
PubChem CID17065707
Molecular FormulaC23H37N3S
Molecular Weight387.64 g/mol
Exact Mass387.27
IUPAC Name1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
SMILESCCN1CCCC1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1
InChIInChI=1S/C23H37N3S/c1-2-25-17-11-16-22(25)19-26(18-20-12-7-6-8-13-20)23(27)24-21-14-9-4-3-5-10-15-21/h6-8,12-13,21-22H,2-5,9-11,14-19H2,1H3,(H,24,27)
InChIKeyFENZLRBTJAJMSM-UHFFFAOYSA-N
XLogP4.96
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-[(1-ethylpyrrolidin-2-yl)methyl]-1-(pyridin-4-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066038
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
CID 17065473
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
CID 17065687
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
N-benzyl-1-[(2R)-1-ethylpyrrolidin-2-yl]-N-(pyridin-4-ylmethyl)methanamine
CID 51631520
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]urea
CID 649129
(2R)-N-(1-benzylpiperidin-4-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methyl-methylamino]propanamide
CID 98791947

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea (CID 17065707) is 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is CCN1CCCC1CN(Cc1ccccc1)C(=S)NC1CCCCCCC1.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
The InChIKey is FENZLRBTJAJMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3S/c1-2-25-17-11-16-22(25)19-26(18-20-12-7-6-8-13-20)23(27)24-21-14-9-4-3-5-10-15-21/h6-8,12-13,21-22H,2-5,9-11,14-19H2,1H3,(H,24,27).
What are the key properties of 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea?
1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea has a molecular weight of 387.64 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea is sourced from PubChem (CID 17065707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).