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

C19H20FN3O3S — CID 9468639

IUPAC1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea
SMILESCC1(C)Cc2cccc(OCC(=O)NNC(=S)Nc3ccccc3F)c2O1
InChIInChI=1S/C19H20FN3O3S/c1-19(2)10-12-6-5-9-15(17(12)26-19)25-11-16(24)22-23-18(27)21-14-8-4-3-7-13(14)20/h3-9H,10-11H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyBWSAGXQFQLZOSQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.94
Rot. Bonds4

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

1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea (PubChem CID 9468639) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea
PubChem CID9468639
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea
SMILESCC1(C)Cc2cccc(OCC(=O)NNC(=S)Nc3ccccc3F)c2O1
InChIInChI=1S/C19H20FN3O3S/c1-19(2)10-12-6-5-9-15(17(12)26-19)25-11-16(24)22-23-18(27)21-14-8-4-3-7-13(14)20/h3-9H,10-11H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyBWSAGXQFQLZOSQ-UHFFFAOYSA-N
XLogP2.94
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.94
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-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 8863788
[2-(2-fluoroanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855788
1-tert-butyl-3-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]thiourea
CID 4670947
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084
2-(2,4,6-trimethylphenyl)ethyl N-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]carbamate
CID 6734497
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-N-prop-2-enylbenzamide
CID 55413527
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea (CID 9468639) is 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea is CC1(C)Cc2cccc(OCC(=O)NNC(=S)Nc3ccccc3F)c2O1.
What is the InChIKey of 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea?
The InChIKey is BWSAGXQFQLZOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-19(2)10-12-6-5-9-15(17(12)26-19)25-11-16(24)22-23-18(27)21-14-8-4-3-7-13(14)20/h3-9H,10-11H2,1-2H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea?
1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea has a molecular weight of 389.45 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9468639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).