2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide

C17H22N2O2S — CID 54786717

IUPAC2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)CC2CCCC2)c1
InChIInChI=1S/C17H22N2O2S/c1-2-10-21-15-9-5-8-14(12-15)18-17(22)19-16(20)11-13-6-3-4-7-13/h2,5,8-9,12-13H,1,3-4,6-7,10-11H2,(H2,18,19,20,22)
InChIKeyWYKQZGKPFPZGGT-UHFFFAOYSA-N
MW318.44 g/mol
LogP3.64
Rot. Bonds6

About 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide

2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide (PubChem CID 54786717) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
PubChem CID54786717
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide
SMILESC=CCOc1cccc(NC(=S)NC(=O)CC2CCCC2)c1
InChIInChI=1S/C17H22N2O2S/c1-2-10-21-15-9-5-8-14(12-15)18-17(22)19-16(20)11-13-6-3-4-7-13/h2,5,8-9,12-13H,1,3-4,6-7,10-11H2,(H2,18,19,20,22)
InChIKeyWYKQZGKPFPZGGT-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.64
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

3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830
N-[(3-prop-2-enoxyphenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787822
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
3-cyclohexyl-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]propanamide
CID 17123697
2-methoxyethyl 4-oxo-4-[(3-prop-2-enoxyphenyl)carbamothioylamino]butanoate
CID 17086874
2-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086820
methyl 3-[(3-prop-2-enoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175695
2-[3-[(2-cyclohexylacetyl)amino]phenoxy]acetic acid
CID 61058468
N-[3-(cyanomethoxy)phenyl]-2-cyclohexylacetamide
CID 43369129
2-cyclopentyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 54786315
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511963

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide?
The IUPAC name of 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide (CID 54786717) is 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide is C=CCOc1cccc(NC(=S)NC(=O)CC2CCCC2)c1.
What is the InChIKey of 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide?
The InChIKey is WYKQZGKPFPZGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-2-10-21-15-9-5-8-14(12-15)18-17(22)19-16(20)11-13-6-3-4-7-13/h2,5,8-9,12-13H,1,3-4,6-7,10-11H2,(H2,18,19,20,22).
What are the key properties of 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide?
2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide has a molecular weight of 318.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 54786717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).