N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide

C26H43N3O3S — CID 54791193

IUPACN-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1
InChIInChI=1S/C26H43N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-24(30)29-26(33)28-23-18-16-22(17-19-23)25(31)27-20-14-21-32-2/h16-19H,3-15,20-21H2,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyOJEQLIXNLXFLTM-UHFFFAOYSA-N
MW477.72 g/mol
LogP5.97
Rot. Bonds18

About N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide

N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide (PubChem CID 54791193) has the molecular formula C26H43N3O3S and a molecular weight of 477.72 g/mol. Its IUPAC name is N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
PubChem CID54791193
Molecular FormulaC26H43N3O3S
Molecular Weight477.72 g/mol
Exact Mass477.30
IUPAC NameN-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1
InChIInChI=1S/C26H43N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-24(30)29-26(33)28-23-18-16-22(17-19-23)25(31)27-20-14-21-32-2/h16-19H,3-15,20-21H2,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyOJEQLIXNLXFLTM-UHFFFAOYSA-N
XLogP5.97
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N,N'-bis[4-(3-methoxypropylcarbamoyl)phenyl]pentanediamide
CID 17205407
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
4-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methoxypropyl)benzamide
CID 17205331
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide (CID 54791193) is N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)NCCCOC)cc1.
What is the InChIKey of N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide?
The InChIKey is OJEQLIXNLXFLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O3S/c1-3-4-5-6-7-8-9-10-11-12-13-15-24(30)29-26(33)28-23-18-16-22(17-19-23)25(31)27-20-14-21-32-2/h16-19H,3-15,20-21H2,1-2H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide?
N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide has a molecular weight of 477.72 g/mol, XLogP of 5.97, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-4-(tetradecanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 54791193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).