2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide

C14H19BrN2OS — CID 3431446

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide
SMILESCCC(C)=NNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C14H19BrN2OS/c1-5-11(4)16-17-14(18)8-19-13-7-9(2)12(15)6-10(13)3/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyXTMJQFWQGDFLCW-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.06
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide (PubChem CID 3431446) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide
PubChem CID3431446
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide
SMILESCCC(C)=NNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C14H19BrN2OS/c1-5-11(4)16-17-14(18)8-19-13-7-9(2)12(15)6-10(13)3/h6-7H,5,8H2,1-4H3,(H,17,18)
InChIKeyXTMJQFWQGDFLCW-UHFFFAOYSA-N
XLogP4.06
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide (CID 3431446) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide is CCC(C)=NNC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide?
The InChIKey is XTMJQFWQGDFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-5-11(4)16-17-14(18)8-19-13-7-9(2)12(15)6-10(13)3/h6-7H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide has a molecular weight of 343.29 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(butan-2-ylideneamino)acetamide is sourced from PubChem (CID 3431446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).