N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide

C16H24N4O3S2 — CID 7341093

IUPACN-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCCNC(=S)NNC(=O)[C@H](CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H24N4O3S2/c1-4-17-16(24)20-19-15(22)13(9-10-25-3)18-14(21)11-5-7-12(23-2)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,24)/t13-/m0/s1
InChIKeyYSBYPHKLKRMXNE-ZDUSSCGKSA-N
MW384.53 g/mol
LogP1.06
Rot. Bonds8

About N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 7341093) has the molecular formula C16H24N4O3S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
PubChem CID7341093
Molecular FormulaC16H24N4O3S2
Molecular Weight384.53 g/mol
Exact Mass384.13
IUPAC NameN-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
SMILESCCNC(=S)NNC(=O)[C@H](CCSC)NC(=O)c1ccc(OC)cc1
InChIInChI=1S/C16H24N4O3S2/c1-4-17-16(24)20-19-15(22)13(9-10-25-3)18-14(21)11-5-7-12(23-2)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,24)/t13-/m0/s1
InChIKeyYSBYPHKLKRMXNE-ZDUSSCGKSA-N
XLogP1.06
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.06
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

(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-[2-(thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 9479269
N-[(2R)-1-[2-(furan-2-carbonyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9476897
4-methoxy-N-[(2R)-1-[(2-methylphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9104470
N-[(2S)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 2650026
4-methoxy-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 40810651
N-[(2R)-1-(2-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40973294
4-methoxy-N-[(2S)-1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9341786
4-ethylsulfanyl-2-[(4-methoxybenzoyl)amino]butanoic acid
CID 108766775
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
N-[(2S)-1-(3-chloro-4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 9468416

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 7341093) is N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is CCNC(=S)NNC(=O)[C@H](CCSC)NC(=O)c1ccc(OC)cc1.
What is the InChIKey of N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
The InChIKey is YSBYPHKLKRMXNE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N4O3S2/c1-4-17-16(24)20-19-15(22)13(9-10-25-3)18-14(21)11-5-7-12(23-2)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H,18,21)(H,19,22)(H2,17,20,24)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide?
N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 384.53 g/mol, XLogP of 1.06, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(ethylcarbamothioyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 7341093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).