1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

C21H23N3O3S — CID 9478881

IUPAC1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2coc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-4-9-18-16(12-27-20(18)14(13)2)10-19(25)23-24-21(28)22-11-15-5-7-17(26-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyQRBCOOWGFWXWAA-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.30
Rot. Bonds5

About 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9478881) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9478881
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cc2coc3c(C)c(C)ccc23)cc1
InChIInChI=1S/C21H23N3O3S/c1-13-4-9-18-16(12-27-20(18)14(13)2)10-19(25)23-24-21(28)22-11-15-5-7-17(26-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyQRBCOOWGFWXWAA-UHFFFAOYSA-N
XLogP3.30
TPSA75.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 8935369
N'-acetyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetohydrazide
CID 17435910
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
CID 9086023
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]thiourea
CID 24637418
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 7617878
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-propan-2-ylacetamide
CID 1285216
methyl (2R)-2-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]propanoate
CID 40918319
N-tert-butyl-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide
CID 8779926
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 27511094
N-[2-(4-aminophenyl)ethyl]-2-(6,7-dimethyl-1-benzofuran-3-yl)acetamide;hydrochloride
CID 119548906

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9478881) is 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)Cc2coc3c(C)c(C)ccc23)cc1.
What is the InChIKey of 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is QRBCOOWGFWXWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-13-4-9-18-16(12-27-20(18)14(13)2)10-19(25)23-24-21(28)22-11-15-5-7-17(26-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 397.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,7-dimethyl-1-benzofuran-3-yl)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9478881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).