2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

C15H20BrN3OS — CID 2855483

IUPAC2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCN1CCC(=NNC(=O)CSCc2ccccc2Br)CC1
InChIInChI=1S/C15H20BrN3OS/c1-19-8-6-13(7-9-19)17-18-15(20)11-21-10-12-4-2-3-5-14(12)16/h2-5H,6-11H2,1H3,(H,18,20)
InChIKeyBXTGREVKUPLFJN-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.88
Rot. Bonds5

About 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide

2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (PubChem CID 2855483) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
PubChem CID2855483
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide
SMILESCN1CCC(=NNC(=O)CSCc2ccccc2Br)CC1
InChIInChI=1S/C15H20BrN3OS/c1-19-8-6-13(7-9-19)17-18-15(20)11-21-10-12-4-2-3-5-14(12)16/h2-5H,6-11H2,1H3,(H,18,20)
InChIKeyBXTGREVKUPLFJN-UHFFFAOYSA-N
XLogP2.88
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide (CID 2855483) is 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is CN1CCC(=NNC(=O)CSCc2ccccc2Br)CC1.
What is the InChIKey of 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is BXTGREVKUPLFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c1-19-8-6-13(7-9-19)17-18-15(20)11-21-10-12-4-2-3-5-14(12)16/h2-5H,6-11H2,1H3,(H,18,20).
What are the key properties of 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide?
2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 370.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylsulfanyl]-N-[(1-methylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 2855483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).