N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide

C14H20BrNOS — CID 114315050

IUPACN-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide
SMILESCC1CCC(CBr)(NC(=O)Cc2ccsc2)CC1
InChIInChI=1S/C14H20BrNOS/c1-11-2-5-14(10-15,6-3-11)16-13(17)8-12-4-7-18-9-12/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDHLIRDROYVZKDG-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.75
Rot. Bonds4

About N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide

N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide (PubChem CID 114315050) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide
PubChem CID114315050
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide
SMILESCC1CCC(CBr)(NC(=O)Cc2ccsc2)CC1
InChIInChI=1S/C14H20BrNOS/c1-11-2-5-14(10-15,6-3-11)16-13(17)8-12-4-7-18-9-12/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,16,17)
InChIKeyDHLIRDROYVZKDG-UHFFFAOYSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide (CID 114315050) is N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide is CC1CCC(CBr)(NC(=O)Cc2ccsc2)CC1.
What is the InChIKey of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide?
The InChIKey is DHLIRDROYVZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-11-2-5-14(10-15,6-3-11)16-13(17)8-12-4-7-18-9-12/h4,7,9,11H,2-3,5-6,8,10H2,1H3,(H,16,17).
What are the key properties of N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide?
N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide has a molecular weight of 330.29 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)-4-methylcyclohexyl]-2-thiophen-3-ylacetamide is sourced from PubChem (CID 114315050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).