1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea

C22H22N2OS — CID 154799805

IUPAC1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2)cc1Cc1ccccc1
InChIInChI=1S/C22H22N2OS/c1-25-21-13-12-20(15-19(21)14-17-8-4-2-5-9-17)24-22(26)23-16-18-10-6-3-7-11-18/h2-13,15H,14,16H2,1H3,(H2,23,24,26)
InChIKeyJKZNWOIKRGVARZ-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.77
Rot. Bonds6

About 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea

1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea (PubChem CID 154799805) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
PubChem CID154799805
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2)cc1Cc1ccccc1
InChIInChI=1S/C22H22N2OS/c1-25-21-13-12-20(15-19(21)14-17-8-4-2-5-9-17)24-22(26)23-16-18-10-6-3-7-11-18/h2-13,15H,14,16H2,1H3,(H2,23,24,26)
InChIKeyJKZNWOIKRGVARZ-UHFFFAOYSA-N
XLogP4.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.77
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

N-(3-benzyl-4-methoxyphenyl)pentanamide
CID 18128166
N-(3-benzyl-4-methoxyphenyl)cyclopentanecarboxamide
CID 27038654
1-benzyl-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2487896
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N-(3-benzyl-4-methoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 27038651
1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
CID 8660330
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
4-amino-N-(3-benzyl-4-methoxyphenyl)butanamide
CID 119274895
N-(3-benzyl-4-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 24571190
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
N-(3-benzyl-4-methoxyphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18206628
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea (CID 154799805) is 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCc2ccccc2)cc1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea?
The InChIKey is JKZNWOIKRGVARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-25-21-13-12-20(15-19(21)14-17-8-4-2-5-9-17)24-22(26)23-16-18-10-6-3-7-11-18/h2-13,15H,14,16H2,1H3,(H2,23,24,26).
What are the key properties of 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea?
1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea has a molecular weight of 362.50 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-benzyl-4-methoxyphenyl)thiourea is sourced from PubChem (CID 154799805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).