2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol

C18H17NOS — CID 3684350

IUPAC2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O
InChIInChI=1S/C18H17NOS/c1-11-8-9-15(12(2)10-11)19-13(3)18-17(20)14-6-4-5-7-16(14)21-18/h4-10,20H,1-3H3/b19-13+
InChIKeyUUZQHPBAQBDUTQ-CPNJWEJPSA-N
MW295.41 g/mol
LogP5.36
Rot. Bonds2

About 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol

2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (PubChem CID 3684350) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
PubChem CID3684350
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O
InChIInChI=1S/C18H17NOS/c1-11-8-9-15(12(2)10-11)19-13(3)18-17(20)14-6-4-5-7-16(14)21-18/h4-10,20H,1-3H3/b19-13+
InChIKeyUUZQHPBAQBDUTQ-CPNJWEJPSA-N
XLogP5.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.41
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (CID 3684350) is 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is C/C(=N\c1ccc(C)cc1C)c1sc2ccccc2c1O.
What is the InChIKey of 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The InChIKey is UUZQHPBAQBDUTQ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H17NOS/c1-11-8-9-15(12(2)10-11)19-13(3)18-17(20)14-6-4-5-7-16(14)21-18/h4-10,20H,1-3H3/b19-13+.
What are the key properties of 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol has a molecular weight of 295.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 3684350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).