[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea

C17H18N2O2S — CID 134112846

IUPAC[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea
SMILESCC1(C)Cc2cccc(Oc3ccc(NC(N)=S)cc3)c2O1
InChIInChI=1S/C17H18N2O2S/c1-17(2)10-11-4-3-5-14(15(11)21-17)20-13-8-6-12(7-9-13)19-16(18)22/h3-9H,10H2,1-2H3,(H3,18,19,22)
InChIKeyWNNQSMFFUXXUMZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.85
Rot. Bonds3

About [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea

[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea (PubChem CID 134112846) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea
PubChem CID134112846
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea
SMILESCC1(C)Cc2cccc(Oc3ccc(NC(N)=S)cc3)c2O1
InChIInChI=1S/C17H18N2O2S/c1-17(2)10-11-4-3-5-14(15(11)21-17)20-13-8-6-12(7-9-13)19-16(18)22/h3-9H,10H2,1-2H3,(H3,18,19,22)
InChIKeyWNNQSMFFUXXUMZ-UHFFFAOYSA-N
XLogP3.85
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea?
The IUPAC name of [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea (CID 134112846) is [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea.
What is the SMILES notation for [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea?
The canonical SMILES for [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea is CC1(C)Cc2cccc(Oc3ccc(NC(N)=S)cc3)c2O1.
What is the InChIKey of [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea?
The InChIKey is WNNQSMFFUXXUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-17(2)10-11-4-3-5-14(15(11)21-17)20-13-8-6-12(7-9-13)19-16(18)22/h3-9H,10H2,1-2H3,(H3,18,19,22).
What are the key properties of [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea?
[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea has a molecular weight of 314.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]phenyl]thiourea is sourced from PubChem (CID 134112846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).