3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

C24H33N3OS — CID 17065660

IUPAC3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(C(C)N(Cc2ccccn2)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C24H33N3OS/c1-19(20-13-15-23(28-2)16-14-20)27(18-22-12-8-9-17-25-22)24(29)26-21-10-6-4-3-5-7-11-21/h8-9,12-17,19,21H,3-7,10-11,18H2,1-2H3,(H,26,29)
InChIKeyWVRITDTXXMXHHT-UHFFFAOYSA-N
MW411.62 g/mol
LogP5.64
Rot. Bonds6

About 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea

3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17065660) has the molecular formula C24H33N3OS and a molecular weight of 411.62 g/mol. Its IUPAC name is 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17065660
Molecular FormulaC24H33N3OS
Molecular Weight411.62 g/mol
Exact Mass411.23
IUPAC Name3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(C(C)N(Cc2ccccn2)C(=S)NC2CCCCCCC2)cc1
InChIInChI=1S/C24H33N3OS/c1-19(20-13-15-23(28-2)16-14-20)27(18-22-12-8-9-17-25-22)24(29)26-21-10-6-4-3-5-7-11-21/h8-9,12-17,19,21H,3-7,10-11,18H2,1-2H3,(H,26,29)
InChIKeyWVRITDTXXMXHHT-UHFFFAOYSA-N
XLogP5.64
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cycloheptyl-1-[(1S)-1-(4-methoxyphenyl)ethyl]-1-(thiophen-2-ylmethyl)thiourea
CID 29039105
3-cyclohexyl-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 4549138
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 17065699
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
1-cyclopentyl-3-(pyridin-2-ylmethyl)thiourea
CID 19686556
N-cyclopentyl-2-[2-methylpropyl(pyridin-2-ylmethyl)amino]propanamide
CID 50963305
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 100515361
2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790

Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea (CID 17065660) is 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(C(C)N(Cc2ccccn2)C(=S)NC2CCCCCCC2)cc1.
What is the InChIKey of 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is WVRITDTXXMXHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3OS/c1-19(20-13-15-23(28-2)16-14-20)27(18-22-12-8-9-17-25-22)24(29)26-21-10-6-4-3-5-7-11-21/h8-9,12-17,19,21H,3-7,10-11,18H2,1-2H3,(H,26,29).
What are the key properties of 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea?
3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 411.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-1-[1-(4-methoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17065660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).