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

C16H12BrNOS — CID 744678

IUPAC2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1ccc(Br)cc1)c1sc2ccccc2c1O
InChIInChI=1S/C16H12BrNOS/c1-10(18-12-8-6-11(17)7-9-12)16-15(19)13-4-2-3-5-14(13)20-16/h2-9,19H,1H3/b18-10+
InChIKeyCBHRLZCFSLCIPK-VCHYOVAHSA-N
MW346.25 g/mol
LogP5.51
Rot. Bonds2

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

2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (PubChem CID 744678) has the molecular formula C16H12BrNOS and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.

Molecular Properties

Compound Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
PubChem CID744678
Molecular FormulaC16H12BrNOS
Molecular Weight346.25 g/mol
Exact Mass344.98
IUPAC Name2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol
SMILESC/C(=N\c1ccc(Br)cc1)c1sc2ccccc2c1O
InChIInChI=1S/C16H12BrNOS/c1-10(18-12-8-6-11(17)7-9-12)16-15(19)13-4-2-3-5-14(13)20-16/h2-9,19H,1H3/b18-10+
InChIKeyCBHRLZCFSLCIPK-VCHYOVAHSA-N
XLogP5.51
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.25
LogP ≤ 55.51
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-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The IUPAC name of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol (CID 744678) is 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol.
What is the SMILES notation for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The canonical SMILES for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is C/C(=N\c1ccc(Br)cc1)c1sc2ccccc2c1O.
What is the InChIKey of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
The InChIKey is CBHRLZCFSLCIPK-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H12BrNOS/c1-10(18-12-8-6-11(17)7-9-12)16-15(19)13-4-2-3-5-14(13)20-16/h2-9,19H,1H3/b18-10+.
What are the key properties of 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol?
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol has a molecular weight of 346.25 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-1-benzothiophen-3-ol is sourced from PubChem (CID 744678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).