2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol

C17H15NOS — CID 917284

IUPAC2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O
InChIInChI=1S/C17H15NOS/c1-11-6-5-7-13(10-11)18-12(2)17-16(19)14-8-3-4-9-15(14)20-17/h3-10,19H,1-2H3/b18-12+
InChIKeyWDGGDHCOGSHKMB-LDADJPATSA-N
MW281.38 g/mol
LogP5.06
Rot. Bonds2

About 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol

2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol (PubChem CID 917284) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol
PubChem CID917284
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O
InChIInChI=1S/C17H15NOS/c1-11-6-5-7-13(10-11)18-12(2)17-16(19)14-8-3-4-9-15(14)20-17/h3-10,19H,1-2H3/b18-12+
InChIKeyWDGGDHCOGSHKMB-LDADJPATSA-N
XLogP5.06
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.38
LogP ≤ 55.06
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-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol (CID 917284) is 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol is C/C(=N\c1cccc(C)c1)c1sc2ccccc2c1O.
What is the InChIKey of 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol?
The InChIKey is WDGGDHCOGSHKMB-LDADJPATSA-N. The full InChI is InChI=1S/C17H15NOS/c1-11-6-5-7-13(10-11)18-12(2)17-16(19)14-8-3-4-9-15(14)20-17/h3-10,19H,1-2H3/b18-12+.
What are the key properties of 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol?
2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol has a molecular weight of 281.38 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-methyl-N-(3-methylphenyl)carbonimidoyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 917284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).