1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea

C17H21N3OS — CID 3294970

IUPAC1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C17H21N3OS/c1-21-12-11-19-17(22)20(13-15-5-3-2-4-6-15)14-16-7-9-18-10-8-16/h2-10H,11-14H2,1H3,(H,19,22)
InChIKeyGLLRXLZRNNDAIZ-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.60
Rot. Bonds7

About 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea

1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 3294970) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID3294970
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESCOCCNC(=S)N(Cc1ccccc1)Cc1ccncc1
InChIInChI=1S/C17H21N3OS/c1-21-12-11-19-17(22)20(13-15-5-3-2-4-6-15)14-16-7-9-18-10-8-16/h2-10H,11-14H2,1H3,(H,19,22)
InChIKeyGLLRXLZRNNDAIZ-UHFFFAOYSA-N
XLogP2.60
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 17132467
3-benzyl-1-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)urea
CID 52906852
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
1,1-dibenzyl-3-(2-phenylsulfanylethyl)thiourea
CID 9053168
1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3530847
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-benzyl-3-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40572590
1-ethyl-3-(2-methoxyethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 115571943
5-N-benzyl-5-N-ethyl-3-N-(2-methoxyethyl)pyridine-3,5-dicarboxamide
CID 109103413

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea (CID 3294970) is 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea is COCCNC(=S)N(Cc1ccccc1)Cc1ccncc1.
What is the InChIKey of 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is GLLRXLZRNNDAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-21-12-11-19-17(22)20(13-15-5-3-2-4-6-15)14-16-7-9-18-10-8-16/h2-10H,11-14H2,1H3,(H,19,22).
What are the key properties of 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea?
1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 315.44 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 3294970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).