2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide

C18H26BrN3OS — CID 5107169

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h9-10,12H,5-8,11H2,1-4H3,(H,21,23)
InChIKeyNGLHEMSPEZEPLJ-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.13
Rot. Bonds5

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide (PubChem CID 5107169) has the molecular formula C18H26BrN3OS and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
PubChem CID5107169
Molecular FormulaC18H26BrN3OS
Molecular Weight412.40 g/mol
Exact Mass411.10
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
SMILESCc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h9-10,12H,5-8,11H2,1-4H3,(H,21,23)
InChIKeyNGLHEMSPEZEPLJ-UHFFFAOYSA-N
XLogP4.13
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.13
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'}

Analyze 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4148994
CID 4148994
CID 4650542
CID 4650542
CID 2855483
CID 2855483
CID 6612467
CID 6612467
CID 2345807
CID 2345807
CID 2345808
CID 2345808
CID 2371642
CID 2371642
CID 3323725
CID 3323725
CID 3431446
CID 3431446
CID 3677499
CID 3677499
CID 4067987
CID 4067987
CID 4109501
CID 4109501

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide (CID 5107169) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide is Cc1cc(SCC(=O)NN=C2CCN(C(C)C)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is NGLHEMSPEZEPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h9-10,12H,5-8,11H2,1-4H3,(H,21,23).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 412.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 5107169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).