1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea

C22H35N3S — CID 17065687

IUPAC1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(Cc2ccccc2)C(=S)NC2CCCCCCC2)CC1
InChIInChI=1S/C22H35N3S/c1-24-16-14-21(15-17-24)25(18-19-10-6-5-7-11-19)22(26)23-20-12-8-3-2-4-9-13-20/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3,(H,23,26)
InChIKeyBYFVJXWMHKPKSW-UHFFFAOYSA-N
MW373.61 g/mol
LogP4.57
Rot. Bonds4

About 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea

1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 17065687) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID17065687
Molecular FormulaC22H35N3S
Molecular Weight373.61 g/mol
Exact Mass373.26
IUPAC Name1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(Cc2ccccc2)C(=S)NC2CCCCCCC2)CC1
InChIInChI=1S/C22H35N3S/c1-24-16-14-21(15-17-24)25(18-19-10-6-5-7-11-19)22(26)23-20-12-8-3-2-4-9-13-20/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3,(H,23,26)
InChIKeyBYFVJXWMHKPKSW-UHFFFAOYSA-N
XLogP4.57
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.61
LogP ≤ 54.57
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

3-cyclopropyl-1-[(4-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4085940
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
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-ethylpyrrolidin-2-yl)methyl]thiourea
CID 17065707
1-benzyl-3-cyclooctyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 17065602
3-cyclohexyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(pyridin-3-ylmethyl)thiourea
CID 51430350
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea (CID 17065687) is 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea is CN1CCC(N(Cc2ccccc2)C(=S)NC2CCCCCCC2)CC1.
What is the InChIKey of 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is BYFVJXWMHKPKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3S/c1-24-16-14-21(15-17-24)25(18-19-10-6-5-7-11-19)22(26)23-20-12-8-3-2-4-9-13-20/h5-7,10-11,20-21H,2-4,8-9,12-18H2,1H3,(H,23,26).
What are the key properties of 1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea?
1-benzyl-3-cyclooctyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 373.61 g/mol, XLogP of 4.57, 4 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-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).