2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide

C12H15BrN2OS — CID 3110535

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-9(2)14-15-12(16)8-17-7-10-4-3-5-11(13)6-10/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyPDFPZUYHOCEANT-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.19
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide

2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide (PubChem CID 3110535) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
PubChem CID3110535
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide
SMILESCC(C)=NNC(=O)CSCc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-9(2)14-15-12(16)8-17-7-10-4-3-5-11(13)6-10/h3-6H,7-8H2,1-2H3,(H,15,16)
InChIKeyPDFPZUYHOCEANT-UHFFFAOYSA-N
XLogP3.19
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.19
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-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide (CID 3110535) is 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide is CC(C)=NNC(=O)CSCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
The InChIKey is PDFPZUYHOCEANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-9(2)14-15-12(16)8-17-7-10-4-3-5-11(13)6-10/h3-6H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide?
2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide has a molecular weight of 315.24 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-(propan-2-ylideneamino)acetamide is sourced from PubChem (CID 3110535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).