1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea

C20H26N2OS — CID 5020523

IUPAC1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-3-17-11-8-12-18(4-2)19(17)21-20(24)22(13-14-23)15-16-9-6-5-7-10-16/h5-12,23H,3-4,13-15H2,1-2H3,(H,21,24)
InChIKeyKHWUCBBBOLWMQB-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.00
Rot. Bonds7

About 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea

1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea (PubChem CID 5020523) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
PubChem CID5020523
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)N(CCO)Cc1ccccc1
InChIInChI=1S/C20H26N2OS/c1-3-17-11-8-12-18(4-2)19(17)21-20(24)22(13-14-23)15-16-9-6-5-7-10-16/h5-12,23H,3-4,13-15H2,1-2H3,(H,21,24)
InChIKeyKHWUCBBBOLWMQB-UHFFFAOYSA-N
XLogP4.00
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(2,6-diethylphenyl)-1-[2-[(2,6-diethylphenyl)carbamothioylamino]ethyl]thiourea
CID 4829930
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
N'-benzyl-N,N,N'-tris(2-hydroxyethyl)oxamide
CID 108509868
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
1-benzyl-1-(2-hydroxyethyl)-3-(2-propylphenyl)urea
CID 110896766
N-[benzyl(2-hydroxyethyl)carbamothioyl]thiophene-2-carboxamide
CID 4942342
3-(2,6-diethylphenyl)-1-(3-imidazol-1-ylpropyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5112135
N-[benzyl(2-hydroxyethyl)carbamothioyl]cyclopropanecarboxamide
CID 2422869
1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
N'-benzyl-N-ethyl-N'-(2-hydroxyethyl)oxamide
CID 108521418
2-[benzyl(ethyl)amino]-N-(2,6-diethylphenyl)acetamide
CID 78787460

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea (CID 5020523) is 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea is CCc1cccc(CC)c1NC(=S)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is KHWUCBBBOLWMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-3-17-11-8-12-18(4-2)19(17)21-20(24)22(13-14-23)15-16-9-6-5-7-10-16/h5-12,23H,3-4,13-15H2,1-2H3,(H,21,24).
What are the key properties of 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea?
1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 342.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,6-diethylphenyl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 5020523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).