N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide

C22H25ClFN3O2S — CID 43878115

IUPACN-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H25ClFN3O2S/c1-2-3-4-5-6-10-20(28)27-22(30)26-16-9-7-8-15(13-16)21(29)25-17-11-12-19(24)18(23)14-17/h7-9,11-14H,2-6,10H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHBSBEGHTOQSTKQ-UHFFFAOYSA-N
MW449.98 g/mol
LogP5.90
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide

N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide (PubChem CID 43878115) has the molecular formula C22H25ClFN3O2S and a molecular weight of 449.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
PubChem CID43878115
Molecular FormulaC22H25ClFN3O2S
Molecular Weight449.98 g/mol
Exact Mass449.13
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C22H25ClFN3O2S/c1-2-3-4-5-6-10-20(28)27-22(30)26-16-9-7-8-15(13-16)21(29)25-17-11-12-19(24)18(23)14-17/h7-9,11-14H,2-6,10H2,1H3,(H,25,29)(H2,26,27,28,30)
InChIKeyHBSBEGHTOQSTKQ-UHFFFAOYSA-N
XLogP5.90
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.98
LogP ≤ 55.90
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-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 43878146
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
CID 26167306
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide (CID 43878115) is N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide is CCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide?
The InChIKey is HBSBEGHTOQSTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2S/c1-2-3-4-5-6-10-20(28)27-22(30)26-16-9-7-8-15(13-16)21(29)25-17-11-12-19(24)18(23)14-17/h7-9,11-14H,2-6,10H2,1H3,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide?
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide has a molecular weight of 449.98 g/mol, XLogP of 5.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 43878115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).