N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide

C18H24N2O2S — CID 4635152

IUPACN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-14-6-5-9-16(12-14)22-13-17(21)20-18(23)19-11-10-15-7-3-2-4-8-15/h5-7,9,12H,2-4,8,10-11,13H2,1H3,(H2,19,20,21,23)
InChIKeyDXUZQEHJBHHYIE-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.26
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide (PubChem CID 4635152) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide
PubChem CID4635152
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide
SMILESCc1cccc(OCC(=O)NC(=S)NCCC2=CCCCC2)c1
InChIInChI=1S/C18H24N2O2S/c1-14-6-5-9-16(12-14)22-13-17(21)20-18(23)19-11-10-15-7-3-2-4-8-15/h5-7,9,12H,2-4,8,10-11,13H2,1H3,(H2,19,20,21,23)
InChIKeyDXUZQEHJBHHYIE-UHFFFAOYSA-N
XLogP3.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylphenoxy)acetamide
CID 730729
N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
2-(3-cyanophenoxy)-N-[2-(cyclohexen-1-yl)ethylcarbamoyl]acetamide
CID 7963924
N-[2-(cyclohexen-1-yl)ethyl]-2-naphthalen-2-yloxyacetamide
CID 703716
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 837554
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[(3-methylphenyl)sulfamoyl]phenoxy]acetamide
CID 4031208
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
methyl 4-[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethoxy]benzoate
CID 7965089
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide (CID 4635152) is N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide is Cc1cccc(OCC(=O)NC(=S)NCCC2=CCCCC2)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide?
The InChIKey is DXUZQEHJBHHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-14-6-5-9-16(12-14)22-13-17(21)20-18(23)19-11-10-15-7-3-2-4-8-15/h5-7,9,12H,2-4,8,10-11,13H2,1H3,(H2,19,20,21,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide?
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide has a molecular weight of 332.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4635152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).