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

C22H30N4O2S — CID 5052134

IUPAC3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CNC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C22H30N4O2S/c1-27-21-8-6-19(7-9-21)17-24-22(29)26(18-20-5-2-3-10-23-20)12-4-11-25-13-15-28-16-14-25/h2-3,5-10H,4,11-18H2,1H3,(H,24,29)
InChIKeyHYORDMJPHFROQX-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.69
Rot. Bonds9

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

3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 5052134) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID5052134
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1ccc(CNC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1
InChIInChI=1S/C22H30N4O2S/c1-27-21-8-6-19(7-9-21)17-24-22(29)26(18-20-5-2-3-10-23-20)12-4-11-25-13-15-28-16-14-25/h2-3,5-10H,4,11-18H2,1H3,(H,24,29)
InChIKeyHYORDMJPHFROQX-UHFFFAOYSA-N
XLogP2.69
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-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

3-benzyl-1-[(4-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3399860
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-propan-2-ylthiourea
CID 4112704
1-(3-morpholin-4-ylpropyl)-3-[(1S)-1-naphthalen-1-ylethyl]-1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]urea
CID 59826298
1-[(2-methylphenyl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4192966
1-[(2-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)thiourea
CID 3293098
3-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4691840
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 5052134) is 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is COc1ccc(CNC(=S)N(CCCN2CCOCC2)Cc2ccccn2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is HYORDMJPHFROQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c1-27-21-8-6-19(7-9-21)17-24-22(29)26(18-20-5-2-3-10-23-20)12-4-11-25-13-15-28-16-14-25/h2-3,5-10H,4,11-18H2,1H3,(H,24,29).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 414.58 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 5052134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).