3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

C22H30N4OS — CID 6621129

IUPAC3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1
InChIInChI=1S/C22H30N4OS/c1-2-19-8-3-4-10-21(19)24-22(28)26(18-20-9-5-6-11-23-20)13-7-12-25-14-16-27-17-15-25/h3-6,8-11H,2,7,12-18H2,1H3,(H,24,28)
InChIKeyYUVJOUUFJGWUGR-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.57
Rot. Bonds8

About 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea

3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 6621129) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID6621129
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1
InChIInChI=1S/C22H30N4OS/c1-2-19-8-3-4-10-21(19)24-22(28)26(18-20-9-5-6-11-23-20)13-7-12-25-14-16-27-17-15-25/h3-6,8-11H,2,7,12-18H2,1H3,(H,24,28)
InChIKeyYUVJOUUFJGWUGR-UHFFFAOYSA-N
XLogP3.57
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-morpholin-4-ylpropyl(pyridin-2-ylmethyl)carbamothioyl]amino]benzoate
CID 4097864
3-cyclooctyl-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17065733
3-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5052134
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17387905
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4319541
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea (CID 6621129) is 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCOCC1)Cc1ccccn1.
What is the InChIKey of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is YUVJOUUFJGWUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-2-19-8-3-4-10-21(19)24-22(28)26(18-20-9-5-6-11-23-20)13-7-12-25-14-16-27-17-15-25/h3-6,8-11H,2,7,12-18H2,1H3,(H,24,28).
What are the key properties of 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 398.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 6621129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).