[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea

C18H17N3O2S — CID 6872349

IUPAC[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S
InChIInChI=1S/C18H17N3O2S/c1-11-17(12-6-4-3-5-7-12)14-9-15(22-2)13(8-16(14)23-11)10-20-21-18(19)24/h3-10H,1-2H3,(H3,19,21,24)/b20-10+
InChIKeyGHMMMPFXCQHEHS-KEBDBYFISA-N
MW339.42 g/mol
LogP3.58
Rot. Bonds4

About [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea

[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea (PubChem CID 6872349) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea
PubChem CID6872349
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea
SMILESCOc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S
InChIInChI=1S/C18H17N3O2S/c1-11-17(12-6-4-3-5-7-12)14-9-15(22-2)13(8-16(14)23-11)10-20-21-18(19)24/h3-10H,1-2H3,(H3,19,21,24)/b20-10+
InChIKeyGHMMMPFXCQHEHS-KEBDBYFISA-N
XLogP3.58
TPSA72.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea (CID 6872349) is [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea is COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S.
What is the InChIKey of [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea?
The InChIKey is GHMMMPFXCQHEHS-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-11-17(12-6-4-3-5-7-12)14-9-15(22-2)13(8-16(14)23-11)10-20-21-18(19)24/h3-10H,1-2H3,(H3,19,21,24)/b20-10+.
What are the key properties of [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea?
[(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea has a molecular weight of 339.42 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-methoxy-2-methyl-3-phenyl-1-benzofuran-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 6872349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).