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

C18H26BrN3OS — CID 4148994

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide
SMILESCCCN1CCC(=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)
InChIKeyPIPBPNUAAOGTCA-UHFFFAOYSA-N
MW412.40 g/mol
LogP4.14
Rot. Bonds6

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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide (PubChem CID 4148994) 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-propylpiperidin-4-ylidene)amino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide
PubChem CID4148994
Molecular FormulaC18H26BrN3OS
Molecular Weight412.40 g/mol
Exact Mass411.10
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide
SMILESCCCN1CCC(=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)
InChIKeyPIPBPNUAAOGTCA-UHFFFAOYSA-N
XLogP4.14
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 54.14
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-[(1-propylpiperidin-4-ylidene)amino]acetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide (CID 4148994) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide is CCCN1CCC(=NNC(=O)CSc2cc(C)c(Br)cc2C)CC1.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide?
The InChIKey is PIPBPNUAAOGTCA-UHFFFAOYSA-N. 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).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-4-ylidene)amino]acetamide has a molecular weight of 412.40 g/mol, XLogP of 4.14, 6 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-propylpiperidin-4-ylidene)amino]acetamide is sourced from PubChem (CID 4148994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).