3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide

C13H11BrN2OS — CID 681118

IUPAC3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C13H11BrN2OS/c1-9-5-6-12(18-9)8-15-16-13(17)10-3-2-4-11(14)7-10/h2-8H,1H3,(H,16,17)
InChIKeyDHGAPYBAGVHDQN-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.58
Rot. Bonds3

About 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide

3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide (PubChem CID 681118) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
PubChem CID681118
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
SMILESCc1ccc(C=NNC(=O)c2cccc(Br)c2)s1
InChIInChI=1S/C13H11BrN2OS/c1-9-5-6-12(18-9)8-15-16-13(17)10-3-2-4-11(14)7-10/h2-8H,1H3,(H,16,17)
InChIKeyDHGAPYBAGVHDQN-UHFFFAOYSA-N
XLogP3.58
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(5-ethylthiophen-2-yl)methylideneamino]benzamide
CID 4187812
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
4-acetamido-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 910371
3-bromo-N-[(2-iodophenyl)methylideneamino]benzamide
CID 3586825
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-5-methylthiophene-3-carboxamide
CID 6021448
3-bromo-N-[(E)-(10-methylanthracen-9-yl)methylideneamino]benzamide
CID 126005055
N-[(Z)-(5-bromothiophen-2-yl)methylideneamino]-3-(dimethylamino)benzamide
CID 126003739
3-bromo-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5334858
N-[(5-methylthiophen-2-yl)methylideneamino]-4-(propanoylamino)benzamide
CID 832654
2-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418279

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide (CID 681118) is 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide is Cc1ccc(C=NNC(=O)c2cccc(Br)c2)s1.
What is the InChIKey of 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide?
The InChIKey is DHGAPYBAGVHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-9-5-6-12(18-9)8-15-16-13(17)10-3-2-4-11(14)7-10/h2-8H,1H3,(H,16,17).
What are the key properties of 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide?
3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide has a molecular weight of 323.22 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-methylthiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 681118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).