N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide

C15H21FN4O2S — CID 8942492

IUPACN-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)NNC(=S)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H21FN4O2S/c1-9(2)13(18-10(3)21)14(22)19-20-15(23)17-8-11-4-6-12(16)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,23)/t13-/m1/s1
InChIKeyQVCBFTKIQBNQKU-CYBMUJFWSA-N
MW340.42 g/mol
LogP0.98
Rot. Bonds5

About N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide

N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide (PubChem CID 8942492) has the molecular formula C15H21FN4O2S and a molecular weight of 340.42 g/mol. Its IUPAC name is N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
PubChem CID8942492
Molecular FormulaC15H21FN4O2S
Molecular Weight340.42 g/mol
Exact Mass340.14
IUPAC NameN-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)NNC(=S)NCc1ccc(F)cc1)C(C)C
InChIInChI=1S/C15H21FN4O2S/c1-9(2)13(18-10(3)21)14(22)19-20-15(23)17-8-11-4-6-12(16)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,23)/t13-/m1/s1
InChIKeyQVCBFTKIQBNQKU-CYBMUJFWSA-N
XLogP0.98
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N-[1-[2-(1,3-benzodioxol-5-ylmethylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 24637396
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230
N-[(2S)-1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 40706020
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 8942314
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8767826
N-[(Z)-3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 8942207
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide (CID 8942492) is N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide is CC(=O)N[C@@H](C(=O)NNC(=S)NCc1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
The InChIKey is QVCBFTKIQBNQKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21FN4O2S/c1-9(2)13(18-10(3)21)14(22)19-20-15(23)17-8-11-4-6-12(16)7-5-11/h4-7,9,13H,8H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,23)/t13-/m1/s1.
What are the key properties of N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide?
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide has a molecular weight of 340.42 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 8942492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).