[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

C15H22FN5O2S — CID 8942230

IUPAC[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H22FN5O2S/c1-3-9(2)12(19-14(17)23)13(22)20-21-15(24)18-8-10-4-6-11(16)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,20,22)(H3,17,19,23)(H2,18,21,24)/t9-,12-/m0/s1
InChIKeyNHRDAWRDRFFXQT-CABZTGNLSA-N
MW355.44 g/mol
LogP0.90
Rot. Bonds6

About [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea

[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (PubChem CID 8942230) has the molecular formula C15H22FN5O2S and a molecular weight of 355.44 g/mol. Its IUPAC name is [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
PubChem CID8942230
Molecular FormulaC15H22FN5O2S
Molecular Weight355.44 g/mol
Exact Mass355.15
IUPAC Name[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
SMILESCC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H22FN5O2S/c1-3-9(2)12(19-14(17)23)13(22)20-21-15(24)18-8-10-4-6-11(16)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,20,22)(H3,17,19,23)(H2,18,21,24)/t9-,12-/m0/s1
InChIKeyNHRDAWRDRFFXQT-CABZTGNLSA-N
XLogP0.90
TPSA108.28 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.90
H-Bond Donors ≤ 55
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

N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
[(2S,3S)-1-[2-(4-fluorobenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 9037878
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
[(2R,3S)-3-methyl-1-[2-[(2-methylphenyl)carbamothioyl]hydrazinyl]-1-oxopentan-2-yl]urea
CID 7775008
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 51143908
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 8942314
2-(carbamoylamino)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 18159420
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The IUPAC name of [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea (CID 8942230) is [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The canonical SMILES for [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is CC[C@H](C)[C@H](NC(N)=O)C(=O)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
The InChIKey is NHRDAWRDRFFXQT-CABZTGNLSA-N. The full InChI is InChI=1S/C15H22FN5O2S/c1-3-9(2)12(19-14(17)23)13(22)20-21-15(24)18-8-10-4-6-11(16)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,20,22)(H3,17,19,23)(H2,18,21,24)/t9-,12-/m0/s1.
What are the key properties of [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea?
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea has a molecular weight of 355.44 g/mol, XLogP of 0.90, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea is sourced from PubChem (CID 8942230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).