3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea

C21H28N4OS — CID 17371007

IUPAC3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1
InChIInChI=1S/C21H28N4OS/c1-17-12-18(2)14-20(13-17)23-21(27)25(16-19-4-3-5-22-15-19)7-6-24-8-10-26-11-9-24/h3-5,12-15H,6-11,16H2,1-2H3,(H,23,27)
InChIKeyIMHICPLAYLPOLD-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.23
Rot. Bonds6

About 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea

3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 17371007) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID17371007
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCc1cc(C)cc(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1
InChIInChI=1S/C21H28N4OS/c1-17-12-18(2)14-20(13-17)23-21(27)25(16-19-4-3-5-22-15-19)7-6-24-8-10-26-11-9-24/h3-5,12-15H,6-11,16H2,1-2H3,(H,23,27)
InChIKeyIMHICPLAYLPOLD-UHFFFAOYSA-N
XLogP3.23
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.23
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

3-(2,3-dichlorophenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371072
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4548471
1-benzyl-1-(3-morpholin-4-ylpropyl)-3-pyridin-3-ylthiourea
CID 17370493
3-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4319541
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-phenylthiourea
CID 1133726
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4243872

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 17371007) is 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea is Cc1cc(C)cc(NC(=S)N(CCN2CCOCC2)Cc2cccnc2)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IMHICPLAYLPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-17-12-18(2)14-20(13-17)23-21(27)25(16-19-4-3-5-22-15-19)7-6-24-8-10-26-11-9-24/h3-5,12-15H,6-11,16H2,1-2H3,(H,23,27).
What are the key properties of 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea?
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 384.55 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 17371007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).