N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide

C28H48N2O2S — CID 54791342

IUPACN-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(OCCCCCCC)c1
InChIInChI=1S/C28H48N2O2S/c1-3-5-7-9-10-11-12-13-14-15-17-22-27(31)30-28(33)29-25-20-19-21-26(24-25)32-23-18-16-8-6-4-2/h19-21,24H,3-18,22-23H2,1-2H3,(H2,29,30,31,33)
InChIKeyOZDWDABBSXOAJT-UHFFFAOYSA-N
MW476.77 g/mol
LogP8.55
Rot. Bonds20

About N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide

N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide (PubChem CID 54791342) has the molecular formula C28H48N2O2S and a molecular weight of 476.77 g/mol. Its IUPAC name is N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
PubChem CID54791342
Molecular FormulaC28H48N2O2S
Molecular Weight476.77 g/mol
Exact Mass476.34
IUPAC NameN-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(OCCCCCCC)c1
InChIInChI=1S/C28H48N2O2S/c1-3-5-7-9-10-11-12-13-14-15-17-22-27(31)30-28(33)29-25-20-19-21-26(24-25)32-23-18-16-8-6-4-2/h19-21,24H,3-18,22-23H2,1-2H3,(H2,29,30,31,33)
InChIKeyOZDWDABBSXOAJT-UHFFFAOYSA-N
XLogP8.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
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'}

Analyze N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
4-tert-butyl-N-[(3-heptoxyphenyl)carbamothioyl]benzamide
CID 17138207
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873

Frequently Asked Questions

What is the IUPAC name of N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide (CID 54791342) is N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(OCCCCCCC)c1.
What is the InChIKey of N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide?
The InChIKey is OZDWDABBSXOAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O2S/c1-3-5-7-9-10-11-12-13-14-15-17-22-27(31)30-28(33)29-25-20-19-21-26(24-25)32-23-18-16-8-6-4-2/h19-21,24H,3-18,22-23H2,1-2H3,(H2,29,30,31,33).
What are the key properties of N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide?
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide has a molecular weight of 476.77 g/mol, XLogP of 8.55, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).