2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide

C18H23BrN2O2S — CID 6107300

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)cc1Br
InChIInChI=1S/C18H23BrN2O2S/c1-11-6-16(12(2)5-15(11)19)24-10-17(23)21-20-13-7-14(22)9-18(3,4)8-13/h5-6H,7-10H2,1-4H3,(H,21,23)/b20-13+
InChIKeyQSVPWFLEGWWWEE-DEDYPNTBSA-N
MW411.37 g/mol
LogP4.41
Rot. Bonds4

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide (PubChem CID 6107300) has the molecular formula C18H23BrN2O2S and a molecular weight of 411.37 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
PubChem CID6107300
Molecular FormulaC18H23BrN2O2S
Molecular Weight411.37 g/mol
Exact Mass410.07
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide
SMILESCc1cc(SCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)cc1Br
InChIInChI=1S/C18H23BrN2O2S/c1-11-6-16(12(2)5-15(11)19)24-10-17(23)21-20-13-7-14(22)9-18(3,4)8-13/h5-6H,7-10H2,1-4H3,(H,21,23)/b20-13+
InChIKeyQSVPWFLEGWWWEE-DEDYPNTBSA-N
XLogP4.41
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.41
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-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide (CID 6107300) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide is Cc1cc(SCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
The InChIKey is QSVPWFLEGWWWEE-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H23BrN2O2S/c1-11-6-16(12(2)5-15(11)19)24-10-17(23)21-20-13-7-14(22)9-18(3,4)8-13/h5-6H,7-10H2,1-4H3,(H,21,23)/b20-13+.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide has a molecular weight of 411.37 g/mol, XLogP of 4.41, 4 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-[(Z)-(3,3-dimethyl-5-oxocyclohexylidene)amino]acetamide is sourced from PubChem (CID 6107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).