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

C28H38FN3O2S — CID 54791215

IUPACN-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C28H38FN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-26(33)32-28(35)31-25-15-13-14-22(21-25)27(34)30-24-19-17-23(29)18-20-24/h13-15,17-21H,2-12,16H2,1H3,(H,30,34)(H2,31,32,33,35)
InChIKeyPLSVZBUOPXWUHH-UHFFFAOYSA-N
MW499.70 g/mol
LogP7.59
Rot. Bonds15

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

N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide (PubChem CID 54791215) has the molecular formula C28H38FN3O2S and a molecular weight of 499.70 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
PubChem CID54791215
Molecular FormulaC28H38FN3O2S
Molecular Weight499.70 g/mol
Exact Mass499.27
IUPAC NameN-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C28H38FN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-26(33)32-28(35)31-25-15-13-14-22(21-25)27(34)30-24-19-17-23(29)18-20-24/h13-15,17-21H,2-12,16H2,1H3,(H,30,34)(H2,31,32,33,35)
InChIKeyPLSVZBUOPXWUHH-UHFFFAOYSA-N
XLogP7.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 57.59
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

N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide (CID 54791215) is N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
The InChIKey is PLSVZBUOPXWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-26(33)32-28(35)31-25-15-13-14-22(21-25)27(34)30-24-19-17-23(29)18-20-24/h13-15,17-21H,2-12,16H2,1H3,(H,30,34)(H2,31,32,33,35).
What are the key properties of N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide?
N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide has a molecular weight of 499.70 g/mol, XLogP of 7.59, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 54791215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).