1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea

C20H24N4O2S — CID 5130852

IUPAC1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)N1CCOCC1
InChIInChI=1S/C20H24N4O2S/c25-19(23-9-11-26-12-10-23)14-22-20(27)24(15-17-5-2-1-3-6-17)16-18-7-4-8-21-13-18/h1-8,13H,9-12,14-16H2,(H,22,27)
InChIKeyDNGBXAQFEBDQBN-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.82
Rot. Bonds6

About 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea

1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 5130852) has the molecular formula C20H24N4O2S and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID5130852
Molecular FormulaC20H24N4O2S
Molecular Weight384.50 g/mol
Exact Mass384.16
IUPAC Name1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESO=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)N1CCOCC1
InChIInChI=1S/C20H24N4O2S/c25-19(23-9-11-26-12-10-23)14-22-20(27)24(15-17-5-2-1-3-6-17)16-18-7-4-8-21-13-18/h1-8,13H,9-12,14-16H2,(H,22,27)
InChIKeyDNGBXAQFEBDQBN-UHFFFAOYSA-N
XLogP1.82
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.82
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

N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamoylamino)heptanamide
CID 46184344
N-cyclohexyl-N-(2-morpholin-4-ylethoxy)-7-(pyridin-3-ylmethylcarbamothioylamino)heptanamide
CID 46184581
1-[6-[Cyclohexylmethyl(2-morpholin-4-ylethyl)sulfamoyl]hexyl]-3-(pyridin-3-ylmethyl)urea
CID 76324595
1-Benzyl-5-(pyridin-3-ylmethyl)-1,3,5-triazinane-2-thione
CID 951311
({[Benzyl(pyridin-3-ylmethyl)amino]-carbonothioyl}amino)acetic acid
CID 776639
1-(4-(Morpholin-4-yl)butyl)-3-(4-pyridin-3-ylphenyl)urea
CID 46830772
N-(4-methylphenyl)-N'-(2-morpholin-4-yl-2-pyridin-3-ylethyl)urea
CID 3241009
N'-(2-ethyl-6-methylphenyl)-N-(3-morpholin-4-ylpropyl)-N-(pyridin-3-ylmethyl)thiourea
CID 3272645
2-[3-(2-fluorobenzyl)-2-oxoimidazolidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 4204380
N-benzyl-N~2~-{benzyl[(pyridin-3-yl)methyl]carbamothioyl}glycinamide
CID 4246221
N~2~-{benzyl[(pyridin-3-yl)methyl]carbamothioyl}-N-cyclohexylglycinamide
CID 4250189
N~2~-{[benzyl(pyridin-3-ylmethyl)amino]carbonothioyl}-N~1~-(1-phenylethyl)glycinamide
CID 5128590

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea (CID 5130852) is 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea is O=C(CNC(=S)N(Cc1ccccc1)Cc1cccnc1)N1CCOCC1.
What is the InChIKey of 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is DNGBXAQFEBDQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c25-19(23-9-11-26-12-10-23)14-22-20(27)24(15-17-5-2-1-3-6-17)16-18-7-4-8-21-13-18/h1-8,13H,9-12,14-16H2,(H,22,27).
What are the key properties of 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea?
1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 384.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-morpholin-4-yl-2-oxoethyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 5130852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).