1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea

C21H22N2O2S — CID 4284600

IUPAC1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H22N2O2S/c1-16-11-12-20(25-16)15-23(14-17-7-4-3-5-8-17)21(26)22-18-9-6-10-19(13-18)24-2/h3-13H,14-15H2,1-2H3,(H,22,26)
InChIKeyKDJSNEBZTKMWJU-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.00
Rot. Bonds6

About 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea

1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 4284600) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID4284600
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCOc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H22N2O2S/c1-16-11-12-20(25-16)15-23(14-17-7-4-3-5-8-17)21(26)22-18-9-6-10-19(13-18)24-2/h3-13H,14-15H2,1-2H3,(H,22,26)
InChIKeyKDJSNEBZTKMWJU-UHFFFAOYSA-N
XLogP5.00
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(4-phenoxyphenyl)thiourea
CID 4276665
1-benzyl-3-(3-methoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164397
1-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-3-(3-methoxyphenyl)thiourea
CID 3656615
3-(4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17388203
N-benzyl-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 4188769
1-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3645844
1-[(4-chlorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4143601
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-[[4-(diethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 4182676
1-[(3,4-dimethoxyphenyl)methyl]-1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 5161475
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea (CID 4284600) is 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea is COc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccc(C)o2)c1.
What is the InChIKey of 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is KDJSNEBZTKMWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-16-11-12-20(25-16)15-23(14-17-7-4-3-5-8-17)21(26)22-18-9-6-10-19(13-18)24-2/h3-13H,14-15H2,1-2H3,(H,22,26).
What are the key properties of 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea?
1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 366.49 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 4284600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).