2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide

C18H18ClFN4O2S — CID 8942314

IUPAC2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2S/c1-11(22-17(26)14-4-2-3-5-15(14)19)16(25)23-24-18(27)21-10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t11-/m0/s1
InChIKeyKFODCJVVTWJPSN-NSHDSACASA-N
MW408.89 g/mol
LogP2.29
Rot. Bonds5

About 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 8942314) has the molecular formula C18H18ClFN4O2S and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
PubChem CID8942314
Molecular FormulaC18H18ClFN4O2S
Molecular Weight408.89 g/mol
Exact Mass408.08
IUPAC Name2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C18H18ClFN4O2S/c1-11(22-17(26)14-4-2-3-5-15(14)19)16(25)23-24-18(27)21-10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t11-/m0/s1
InChIKeyKFODCJVVTWJPSN-NSHDSACASA-N
XLogP2.29
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 52.29
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

2-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 2712751
2-chloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 2712046
2-chloro-N-[1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 18165007
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
N-[(2R)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 8942492
2-chloro-N-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]benzamide
CID 18161250
1-[1-[2-(benzylcarbamothioyl)hydrazinyl]-1-oxopropan-2-yl]-3-phenylurea
CID 55350809
2-chloro-N-[1-[[2-(difluoromethoxy)phenyl]methylamino]-1-oxopropan-2-yl]benzamide
CID 42933502
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
2-chloro-N-[(2S)-3-methyl-1-[2-(3-methylbutylcarbamothioyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 9149789
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230
2-chloro-N-[1-oxo-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methylamino]propan-2-yl]benzamide
CID 55868135

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 8942314) is 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide is C[C@H](NC(=O)c1ccccc1Cl)C(=O)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
The InChIKey is KFODCJVVTWJPSN-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClFN4O2S/c1-11(22-17(26)14-4-2-3-5-15(14)19)16(25)23-24-18(27)21-10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,22,26)(H,23,25)(H2,21,24,27)/t11-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide?
2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 408.89 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 8942314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).