N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide

C30H43N3O2S — CID 54791327

IUPACN-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C30H43N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-22-28(34)33-30(36)32-27-21-17-20-26(23-27)29(35)31-24(2)25-18-14-13-15-19-25/h13-15,17-21,23-24H,3-12,16,22H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyNMMPVXIVSUTGAL-UHFFFAOYSA-N
MW509.76 g/mol
LogP7.69
Rot. Bonds16

About N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide

N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide (PubChem CID 54791327) has the molecular formula C30H43N3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
PubChem CID54791327
Molecular FormulaC30H43N3O2S
Molecular Weight509.76 g/mol
Exact Mass509.31
IUPAC NameN-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C30H43N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-22-28(34)33-30(36)32-27-21-17-20-26(23-27)29(35)31-24(2)25-18-14-13-15-19-25/h13-15,17-21,23-24H,3-12,16,22H2,1-2H3,(H,31,35)(H2,32,33,34,36)
InChIKeyNMMPVXIVSUTGAL-UHFFFAOYSA-N
XLogP7.69
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 57.69
H-Bond Donors ≤ 53
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

3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569

Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide (CID 54791327) is N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The InChIKey is NMMPVXIVSUTGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-22-28(34)33-30(36)32-27-21-17-20-26(23-27)29(35)31-24(2)25-18-14-13-15-19-25/h13-15,17-21,23-24H,3-12,16,22H2,1-2H3,(H,31,35)(H2,32,33,34,36).
What are the key properties of N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide has a molecular weight of 509.76 g/mol, XLogP of 7.69, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 54791327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).