N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide

C29H48N2O2S — CID 54791321

IUPACN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C29H48N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(32)31-29(34)30-26-19-21-27(22-20-26)33-24-23-25-16-13-12-14-17-25/h19-22,25H,2-18,23-24H2,1H3,(H2,30,31,32,34)
InChIKeyUTFGGAGWYGIGCK-UHFFFAOYSA-N
MW488.78 g/mol
LogP8.55
Rot. Bonds17

About N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide

N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide (PubChem CID 54791321) has the molecular formula C29H48N2O2S and a molecular weight of 488.78 g/mol. Its IUPAC name is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
PubChem CID54791321
Molecular FormulaC29H48N2O2S
Molecular Weight488.78 g/mol
Exact Mass488.34
IUPAC NameN-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCCC2CCCCC2)cc1
InChIInChI=1S/C29H48N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(32)31-29(34)30-26-19-21-27(22-20-26)33-24-23-25-16-13-12-14-17-25/h19-22,25H,2-18,23-24H2,1H3,(H2,30,31,32,34)
InChIKeyUTFGGAGWYGIGCK-UHFFFAOYSA-N
XLogP8.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.78
LogP ≤ 58.55
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-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[4-(2-cyclohexylethoxy)phenyl]-4-heptoxybenzamide
CID 17137747
3-cyclohexyl-N-[(4-prop-2-enoxyphenyl)carbamothioyl]propanamide
CID 4952642
3-cyclohexyl-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]propanamide
CID 4934904
3-cyclohexyl-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 4940830
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
cyclohexyl 4-(pentanoylcarbamothioylamino)benzoate
CID 19187732
N-[4-(2-cyclohexylethoxy)phenyl]propanamide
CID 17137644
methyl 4-[[4-(2-cyclohexylethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178646
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
CID 4958081

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide?
The IUPAC name of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide (CID 54791321) is N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide?
The canonical SMILES for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(OCCC2CCCCC2)cc1.
What is the InChIKey of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide?
The InChIKey is UTFGGAGWYGIGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N2O2S/c1-2-3-4-5-6-7-8-9-10-11-15-18-28(32)31-29(34)30-26-19-21-27(22-20-26)33-24-23-25-16-13-12-14-17-25/h19-22,25H,2-18,23-24H2,1H3,(H2,30,31,32,34).
What are the key properties of N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide?
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide has a molecular weight of 488.78 g/mol, XLogP of 8.55, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).