2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide

C14H17BrN2OS — CID 22236170

IUPAC2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C14H17BrN2OS/c1-10(2)9-13(14(18)17-8-7-16)19-12-5-3-11(15)4-6-12/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
InChIKeyCSMDBCUUXMPDLO-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.60
Rot. Bonds6

About 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide

2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide (PubChem CID 22236170) has the molecular formula C14H17BrN2OS and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
PubChem CID22236170
Molecular FormulaC14H17BrN2OS
Molecular Weight341.27 g/mol
Exact Mass340.02
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide
SMILESCC(C)CC(Sc1ccc(Br)cc1)C(=O)NCC#N
InChIInChI=1S/C14H17BrN2OS/c1-10(2)9-13(14(18)17-8-7-16)19-12-5-3-11(15)4-6-12/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
InChIKeyCSMDBCUUXMPDLO-UHFFFAOYSA-N
XLogP3.60
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide (CID 22236170) is 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide is CC(C)CC(Sc1ccc(Br)cc1)C(=O)NCC#N.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
The InChIKey is CSMDBCUUXMPDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS/c1-10(2)9-13(14(18)17-8-7-16)19-12-5-3-11(15)4-6-12/h3-6,10,13H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide?
2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide has a molecular weight of 341.27 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-(cyanomethyl)-4-methylpentanamide is sourced from PubChem (CID 22236170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).