N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide

C15H20FN3O2S — CID 40532455

IUPACN-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
SMILESCNC(=O)[C@@H](NC(=S)NC(=O)c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C15H20FN3O2S/c1-15(2,3)11(13(21)17-4)18-14(22)19-12(20)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,21)(H2,18,19,20,22)/t11-/m1/s1
InChIKeyRPJGLYHYMUJMKL-LLVKDONJSA-N
MW325.41 g/mol
LogP1.59
Rot. Bonds3

About N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide

N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide (PubChem CID 40532455) has the molecular formula C15H20FN3O2S and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
PubChem CID40532455
Molecular FormulaC15H20FN3O2S
Molecular Weight325.41 g/mol
Exact Mass325.13
IUPAC NameN-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
SMILESCNC(=O)[C@@H](NC(=S)NC(=O)c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C15H20FN3O2S/c1-15(2,3)11(13(21)17-4)18-14(22)19-12(20)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,21)(H2,18,19,20,22)/t11-/m1/s1
InChIKeyRPJGLYHYMUJMKL-LLVKDONJSA-N
XLogP1.59
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.59
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

4-fluoro-N-(methylcarbamothioyl)benzamide
CID 4948510
N-[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480088
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
CID 19166851
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
CID 1477148
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
4-[(4-fluorobenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 17231504
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
N-[(3-acetylphenyl)carbamothioyl]-4-fluorobenzamide
CID 2897228
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide (CID 40532455) is N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide is CNC(=O)[C@@H](NC(=S)NC(=O)c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is RPJGLYHYMUJMKL-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20FN3O2S/c1-15(2,3)11(13(21)17-4)18-14(22)19-12(20)9-5-7-10(16)8-6-9/h5-8,11H,1-4H3,(H,17,21)(H2,18,19,20,22)/t11-/m1/s1.
What are the key properties of N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide?
N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 325.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 40532455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).