N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C21H32N4O3S2 — CID 55350202

IUPACN-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCCC1C
InChIInChI=1S/C21H32N4O3S2/c1-15-8-6-7-11-17(15)23-21(29)25-24-20(27)18(12-13-30-2)22-19(26)14-28-16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,6-8,11-14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,29)
InChIKeyAPLFZVPVSKKFCJ-UHFFFAOYSA-N
MW452.65 g/mol
LogP2.38
Rot. Bonds9

About N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 55350202) has the molecular formula C21H32N4O3S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID55350202
Molecular FormulaC21H32N4O3S2
Molecular Weight452.65 g/mol
Exact Mass452.19
IUPAC NameN-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCCC1C
InChIInChI=1S/C21H32N4O3S2/c1-15-8-6-7-11-17(15)23-21(29)25-24-20(27)18(12-13-30-2)22-19(26)14-28-16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,6-8,11-14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,29)
InChIKeyAPLFZVPVSKKFCJ-UHFFFAOYSA-N
XLogP2.38
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(2S)-1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 7969182
N-(4-aminocyclohexyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 119478059
N-[(2S)-1-[2-(cyclopentylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9147191
N-[4-methylsulfanyl-1-oxo-1-[2-(4-oxo-3H-phthalazine-1-carbonyl)hydrazinyl]butan-2-yl]-2-phenoxyacetamide
CID 4845281
(2S)-N-benzyl-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 2598054
4-[[4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoyl]amino]-N-phenylpiperidine-1-carboxamide
CID 46700486
(4-chlorophenyl)methyl (2S)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570415
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
N-(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)-2-phenoxyacetamide
CID 24820045
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 55350202) is N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide is CSCCC(NC(=O)COc1ccccc1)C(=O)NNC(=S)NC1CCCCC1C.
What is the InChIKey of N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is APLFZVPVSKKFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S2/c1-15-8-6-7-11-17(15)23-21(29)25-24-20(27)18(12-13-30-2)22-19(26)14-28-16-9-4-3-5-10-16/h3-5,9-10,15,17-18H,6-8,11-14H2,1-2H3,(H,22,26)(H,24,27)(H2,23,25,29).
What are the key properties of N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 452.65 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 55350202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).