[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea

C19H19N3O4S — CID 40571488

IUPAC[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-24-14-9-8-12-15(26-18(23)16(12)17(14)25-2)10-13(21-22-19(20)27)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H3,20,22,27)/b21-13+/t15-/m1/s1
InChIKeyARKTXRWLFSNKQK-NWGMWSOJSA-N
MW385.45 g/mol
LogP2.54
Rot. Bonds6

About [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea

[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea (PubChem CID 40571488) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea
PubChem CID40571488
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N\NC(N)=S)c1ccccc1
InChIInChI=1S/C19H19N3O4S/c1-24-14-9-8-12-15(26-18(23)16(12)17(14)25-2)10-13(21-22-19(20)27)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H3,20,22,27)/b21-13+/t15-/m1/s1
InChIKeyARKTXRWLFSNKQK-NWGMWSOJSA-N
XLogP2.54
TPSA95.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
4-[[2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzamide
CID 99987333
3-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 19616095
3-[2-(4-chlorophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2837120
[[1-(4-chlorophenyl)-2-(3-oxo-1H-2-benzofuran-1-yl)ethylidene]amino]thiourea
CID 3004264
2-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 41087886
ethyl 3-[[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]benzoate
CID 40918823
(3S)-3-[2-(4-hydroxy-3,5-diiodophenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 92907509
3-[2-(1-adamantyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3324812
2-[[4-[[2-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)acetyl]amino]benzoyl]amino]acetic acid
CID 91638281
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
3-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3131567

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea?
The IUPAC name of [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea (CID 40571488) is [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea is COc1ccc2c(c1OC)C(=O)O[C@@H]2C/C(=N\NC(N)=S)c1ccccc1.
What is the InChIKey of [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea?
The InChIKey is ARKTXRWLFSNKQK-NWGMWSOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-24-14-9-8-12-15(26-18(23)16(12)17(14)25-2)10-13(21-22-19(20)27)11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3,(H3,20,22,27)/b21-13+/t15-/m1/s1.
What are the key properties of [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea?
[(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea has a molecular weight of 385.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-1-phenylethylidene]amino]thiourea is sourced from PubChem (CID 40571488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).