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

C19H19ClFN3O2S — CID 26167306

IUPACN-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H19ClFN3O2S/c1-11(2)8-17(25)24-19(27)23-13-5-3-4-12(9-13)18(26)22-14-6-7-16(21)15(20)10-14/h3-7,9-11H,8H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWRFTXLPUEWHRAT-UHFFFAOYSA-N
MW407.90 g/mol
LogP4.59
Rot. Bonds5

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

N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide (PubChem CID 26167306) has the molecular formula C19H19ClFN3O2S and a molecular weight of 407.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
PubChem CID26167306
Molecular FormulaC19H19ClFN3O2S
Molecular Weight407.90 g/mol
Exact Mass407.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide
SMILESCC(C)CC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C19H19ClFN3O2S/c1-11(2)8-17(25)24-19(27)23-13-5-3-4-12(9-13)18(26)22-14-6-7-16(21)15(20)10-14/h3-7,9-11H,8H2,1-2H3,(H,22,26)(H2,23,24,25,27)
InChIKeyWRFTXLPUEWHRAT-UHFFFAOYSA-N
XLogP4.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
N-(3-chloro-4-fluorophenyl)-3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]benzamide
CID 26167391
2-chloro-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26167249
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 43878123
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
3-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43878101
3-(butanoylamino)-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166630
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
N,N'-bis[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]hexanediamide
CID 43878146
5-bromo-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167273
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide (CID 26167306) is N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide is CC(C)CC(=O)NC(=S)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide?
The InChIKey is WRFTXLPUEWHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O2S/c1-11(2)8-17(25)24-19(27)23-13-5-3-4-12(9-13)18(26)22-14-6-7-16(21)15(20)10-14/h3-7,9-11H,8H2,1-2H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide?
N-(3-chloro-4-fluorophenyl)-3-(3-methylbutanoylcarbamothioylamino)benzamide has a molecular weight of 407.90 g/mol, XLogP of 4.59, 5 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-(3-methylbutanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 26167306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).