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

C17H21N3OS — CID 3432695

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)Cc1ccccn1
InChIInChI=1S/C17H21N3OS/c1-3-18-17(22)20(13-15-6-4-5-11-19-15)12-14-7-9-16(21-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,18,22)
InChIKeyMUJWKNXLCHMSFG-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.99
Rot. Bonds6

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 3432695) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID3432695
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCCNC(=S)N(Cc1ccc(OC)cc1)Cc1ccccn1
InChIInChI=1S/C17H21N3OS/c1-3-18-17(22)20(13-15-6-4-5-11-19-15)12-14-7-9-16(21-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,18,22)
InChIKeyMUJWKNXLCHMSFG-UHFFFAOYSA-N
XLogP2.99
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxypropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5210636
1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 4150044
1-benzyl-3-[2-(3,4-diethoxyphenyl)ethyl]-1-(pyridin-2-ylmethyl)thiourea
CID 17368862
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5052134
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969435
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
3-[acetyl(pyridin-2-ylmethyl)amino]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 113120193
1-benzyl-3-ethyl-1-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]thiourea
CID 53289533
4-[[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)carbamoyl]amino]butanoic acid
CID 122022550
N'-[(4-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)-N'-[2-(pyridin-2-ylmethylamino)ethyl]ethane-1,2-diamine
CID 101492526
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea (CID 3432695) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea is CCNC(=S)N(Cc1ccc(OC)cc1)Cc1ccccn1.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is MUJWKNXLCHMSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-3-18-17(22)20(13-15-6-4-5-11-19-15)12-14-7-9-16(21-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,18,22).
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 315.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 3432695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).