2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide

C15H19BrN2OS — CID 60560791

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C15H19BrN2OS/c1-4-6-18(7-5-17)15(19)10-20-14-9-11(2)13(16)8-12(14)3/h8-9H,4,6-7,10H2,1-3H3
InChIKeyCTLDFSXAXQUKFH-UHFFFAOYSA-N
MW355.30 g/mol
LogP3.92
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide (PubChem CID 60560791) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
PubChem CID60560791
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
SMILESCCCN(CC#N)C(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C15H19BrN2OS/c1-4-6-18(7-5-17)15(19)10-20-14-9-11(2)13(16)8-12(14)3/h8-9H,4,6-7,10H2,1-3H3
InChIKeyCTLDFSXAXQUKFH-UHFFFAOYSA-N
XLogP3.92
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
CID 78968777
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propan-2-ylacetamide
CID 43573336
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]propanoic acid
CID 62626207
N-(cyanomethyl)-2-(2,5-dimethylphenyl)-N-propylacetamide
CID 62537191
2-(2,5-dimethylphenyl)sulfanyl-N-(2-hydroxyethyl)-N-propylacetamide
CID 60655642
N,N-bis(2-cyanoethyl)-2-(2,4-dimethylphenyl)sulfanylacetamide
CID 30422819
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 60559033
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 18273296
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 5125837

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide (CID 60560791) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide is CCCN(CC#N)C(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide?
The InChIKey is CTLDFSXAXQUKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-4-6-18(7-5-17)15(19)10-20-14-9-11(2)13(16)8-12(14)3/h8-9H,4,6-7,10H2,1-3H3.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide has a molecular weight of 355.30 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 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-(cyanomethyl)-N-propylacetamide is sourced from PubChem (CID 60560791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).