N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide

C23H38N2O2S — CID 54791972

IUPACN-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCC)cc1
InChIInChI=1S/C23H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-22(26)25-23(28)24-20-16-18-21(19-17-20)27-4-2/h16-19H,3-15H2,1-2H3,(H2,24,25,26,28)
InChIKeyOURRHHSRVAVSFN-UHFFFAOYSA-N
MW406.64 g/mol
LogP6.60
Rot. Bonds15

About N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide

N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide (PubChem CID 54791972) has the molecular formula C23H38N2O2S and a molecular weight of 406.64 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
PubChem CID54791972
Molecular FormulaC23H38N2O2S
Molecular Weight406.64 g/mol
Exact Mass406.27
IUPAC NameN-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCC)cc1
InChIInChI=1S/C23H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-22(26)25-23(28)24-20-16-18-21(19-17-20)27-4-2/h16-19H,3-15H2,1-2H3,(H2,24,25,26,28)
InChIKeyOURRHHSRVAVSFN-UHFFFAOYSA-N
XLogP6.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide
CID 17097817
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-cyanophenyl)carbamothioyl]octanamide
CID 4958873
N,N'-bis(4-ethoxyphenyl)nonanediamide
CID 4507995

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide (CID 54791972) is N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCC)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide?
The InChIKey is OURRHHSRVAVSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-22(26)25-23(28)24-20-16-18-21(19-17-20)27-4-2/h16-19H,3-15H2,1-2H3,(H2,24,25,26,28).
What are the key properties of N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide?
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide has a molecular weight of 406.64 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).