1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea

C17H25N3O3S — CID 4670947

IUPAC1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25N3O3S/c1-16(2,3)18-15(24)20-19-13(21)10-22-12-8-6-7-11-9-17(4,5)23-14(11)12/h6-8H,9-10H2,1-5H3,(H,19,21)(H2,18,20,24)
InChIKeyXPRVASARNUDCFY-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.07
Rot. Bonds3

About 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea

1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea (PubChem CID 4670947) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
PubChem CID4670947
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C17H25N3O3S/c1-16(2,3)18-15(24)20-19-13(21)10-22-12-8-6-7-11-9-17(4,5)23-14(11)12/h6-8H,9-10H2,1-5H3,(H,19,21)(H2,18,20,24)
InChIKeyXPRVASARNUDCFY-UHFFFAOYSA-N
XLogP2.07
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.07
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

1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea
CID 9468639
N-(2-cyano-3-methylbutan-2-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 84857380
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 90523049
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818
2-(2,4,6-trimethylphenyl)ethyl N-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]carbamate
CID 6734497
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-ethylphenyl)acetamide
CID 26697232
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(3-phenylpropyl)acetamide
CID 8551560
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea (CID 4670947) is 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)COc1cccc2c1OC(C)(C)C2.
What is the InChIKey of 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea?
The InChIKey is XPRVASARNUDCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-16(2,3)18-15(24)20-19-13(21)10-22-12-8-6-7-11-9-17(4,5)23-14(11)12/h6-8H,9-10H2,1-5H3,(H,19,21)(H2,18,20,24).
What are the key properties of 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea?
1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea has a molecular weight of 351.47 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea is sourced from PubChem (CID 4670947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).