1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea

C22H29N3S — CID 17065496

IUPAC1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C22H29N3S/c26-22(24-21-13-7-2-1-3-8-14-21)25(17-19-10-5-4-6-11-19)18-20-12-9-15-23-16-20/h4-6,9-12,15-16,21H,1-3,7-8,13-14,17-18H2,(H,24,26)
InChIKeyYBAAZHHHYYZSEE-UHFFFAOYSA-N
MW367.56 g/mol
LogP5.07
Rot. Bonds5

About 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea

1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17065496) has the molecular formula C22H29N3S and a molecular weight of 367.56 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17065496
Molecular FormulaC22H29N3S
Molecular Weight367.56 g/mol
Exact Mass367.21
IUPAC Name1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NC1CCCCCCC1)N(Cc1ccccc1)Cc1cccnc1
InChIInChI=1S/C22H29N3S/c26-22(24-21-13-7-2-1-3-8-14-21)25(17-19-10-5-4-6-11-19)18-20-12-9-15-23-16-20/h4-6,9-12,15-16,21H,1-3,7-8,13-14,17-18H2,(H,24,26)
InChIKeyYBAAZHHHYYZSEE-UHFFFAOYSA-N
XLogP5.07
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.56
LogP ≤ 55.07
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-(2-cyanoethyl)-3-cyclohexyl-1-(pyridin-3-ylmethyl)thiourea
CID 3968740
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-benzyl-3-cyclohexyl-1-(2-phenylethyl)thiourea
CID 2470828
1-benzyl-3-cyclooctyl-1-[(2-methylphenyl)methyl]thiourea
CID 17065473
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-cyclooctyl-1-[(2,3-dimethoxyphenyl)methyl]thiourea
CID 17065510
3-cyclopentyl-1-cyclopropyl-1-(pyridin-3-ylmethyl)urea
CID 71937848
N-[2-(cyclohexylcarbamoylamino)ethyl]-N-(pyridin-3-ylmethyl)acetamide
CID 113055342
1-benzyl-3-cyclooctyl-1-[(1-ethylpyrrolidin-2-yl)methyl]thiourea
CID 17065707

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea (CID 17065496) is 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea is S=C(NC1CCCCCCC1)N(Cc1ccccc1)Cc1cccnc1.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is YBAAZHHHYYZSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S/c26-22(24-21-13-7-2-1-3-8-14-21)25(17-19-10-5-4-6-11-19)18-20-12-9-15-23-16-20/h4-6,9-12,15-16,21H,1-3,7-8,13-14,17-18H2,(H,24,26).
What are the key properties of 1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea?
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 367.56 g/mol, XLogP of 5.07, 5 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-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17065496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).