1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea

C20H25N3OS — CID 4120176

IUPAC1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccncc1)C1CCCC1
InChIInChI=1S/C20H25N3OS/c1-2-24-19-10-6-5-9-18(19)22-20(25)23(17-7-3-4-8-17)15-16-11-13-21-14-12-16/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,22,25)
InChIKeyOERURDATINSIJS-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.62
Rot. Bonds6

About 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea

1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 4120176) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID4120176
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccncc1)C1CCCC1
InChIInChI=1S/C20H25N3OS/c1-2-24-19-10-6-5-9-18(19)22-20(25)23(17-7-3-4-8-17)15-16-11-13-21-14-12-16/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,22,25)
InChIKeyOERURDATINSIJS-UHFFFAOYSA-N
XLogP4.62
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.62
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

1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
1-cyclopropyl-3-[2-(2-methoxyethoxy)phenyl]-1-(pyridin-4-ylmethyl)urea
CID 86842488
1-cycloheptyl-3-(2-ethoxyphenyl)thiourea
CID 19650473
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
3-[acetyl(cyclohexyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113116636
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
N'-(2-ethoxyphenyl)-N-(pyridin-4-ylmethyl)propanediamide
CID 108947846
1-cyclohexyl-1-ethyl-3-(2-methylphenyl)thiourea
CID 23931956
2-[acetyl(cyclopropyl)amino]-N-(2-ethoxyphenyl)acetamide
CID 113158429
1-cyclohexyl-1-(1H-indol-3-ylmethyl)-3-(2-methoxyphenyl)thiourea
CID 53206710
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-ethyl-3-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]-1-(pyridin-4-ylmethyl)urea
CID 97282057

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 4120176) is 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is CCOc1ccccc1NC(=S)N(Cc1ccncc1)C1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is OERURDATINSIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-2-24-19-10-6-5-9-18(19)22-20(25)23(17-7-3-4-8-17)15-16-11-13-21-14-12-16/h5-6,9-14,17H,2-4,7-8,15H2,1H3,(H,22,25).
What are the key properties of 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 355.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-ethoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 4120176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).