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

C18H27BrN3OS+ — CID 7416352

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCCC[NH+]1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H26BrN3OS/c1-4-7-22-8-5-15(6-9-22)20-21-18(23)12-24-17-11-13(2)16(19)10-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,21,23)/p+1
InChIKeyPIPBPNUAAOGTCA-UHFFFAOYSA-O
MW413.41 g/mol
LogP2.72
Rot. Bonds6

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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide (PubChem CID 7416352) has the molecular formula C18H27BrN3OS+ and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
PubChem CID7416352
Molecular FormulaC18H27BrN3OS+
Molecular Weight413.41 g/mol
Exact Mass412.11
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
SMILESCCC[NH+]1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1
InChIInChI=1S/C18H26BrN3OS/c1-4-7-22-8-5-15(6-9-22)20-21-18(23)12-24-17-11-13(2)16(19)10-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,21,23)/p+1
InChIKeyPIPBPNUAAOGTCA-UHFFFAOYSA-O
XLogP2.72
TPSA45.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
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-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide (CID 7416352) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide is CCC[NH+]1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
The InChIKey is PIPBPNUAAOGTCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26BrN3OS/c1-4-7-22-8-5-15(6-9-22)20-21-18(23)12-24-17-11-13(2)16(19)10-14(17)3/h10-11H,4-9,12H2,1-3H3,(H,21,23)/p+1.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide has a molecular weight of 413.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 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-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide is sourced from PubChem (CID 7416352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).