5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide

C22H31BrN2O2S — CID 17343665

IUPAC5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C22H31BrN2O2S/c1-2-3-4-8-15-27-20-12-11-18(23)16-19(20)21(26)25-22(28)24-14-13-17-9-6-5-7-10-17/h9,11-12,16H,2-8,10,13-15H2,1H3,(H2,24,25,26,28)
InChIKeyAOIBVKGTGSFEFW-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.90
Rot. Bonds10

About 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide

5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide (PubChem CID 17343665) has the molecular formula C22H31BrN2O2S and a molecular weight of 467.47 g/mol. Its IUPAC name is 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide
PubChem CID17343665
Molecular FormulaC22H31BrN2O2S
Molecular Weight467.47 g/mol
Exact Mass466.13
IUPAC Name5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C22H31BrN2O2S/c1-2-3-4-8-15-27-20-12-11-18(23)16-19(20)21(26)25-22(28)24-14-13-17-9-6-5-7-10-17/h9,11-12,16H,2-8,10,13-15H2,1H3,(H2,24,25,26,28)
InChIKeyAOIBVKGTGSFEFW-UHFFFAOYSA-N
XLogP5.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-pentoxybenzamide
CID 4947078
5-bromo-N-[2-(cyclohexen-1-yl)ethyl]-2-ethoxybenzamide
CID 17352908
5-bromo-N-(butylcarbamothioyl)-2-propoxybenzamide
CID 17143051
5-bromo-2-butoxy-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 17218571
5-bromo-N-(butylcarbamothioyl)-2-(3-methylbutoxy)benzamide
CID 17143050
5-bromo-N-[[4-(diethylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197158
5-bromo-2-hexoxy-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17343609
5-bromo-2-hexoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 17343695
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[(2-fluorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343706
5-bromo-2-butoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911267
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide (CID 17343665) is 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NCCC1=CCCCC1.
What is the InChIKey of 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide?
The InChIKey is AOIBVKGTGSFEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BrN2O2S/c1-2-3-4-8-15-27-20-12-11-18(23)16-19(20)21(26)25-22(28)24-14-13-17-9-6-5-7-10-17/h9,11-12,16H,2-8,10,13-15H2,1H3,(H2,24,25,26,28).
What are the key properties of 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide has a molecular weight of 467.47 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).