[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

C16H24N4O5S — CID 9439930

IUPAC[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](CCSC)NC(N)=O)cc1OC
InChIInChI=1S/C16H24N4O5S/c1-4-25-12-6-5-10(9-13(12)24-2)14(21)19-20-15(22)11(7-8-26-3)18-16(17)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t11-/m0/s1
InChIKeyRBMITLHURFIZAU-NSHDSACASA-N
MW384.46 g/mol
LogP0.64
Rot. Bonds9

About [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea

[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (PubChem CID 9439930) has the molecular formula C16H24N4O5S and a molecular weight of 384.46 g/mol. Its IUPAC name is [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
PubChem CID9439930
Molecular FormulaC16H24N4O5S
Molecular Weight384.46 g/mol
Exact Mass384.15
IUPAC Name[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H](CCSC)NC(N)=O)cc1OC
InChIInChI=1S/C16H24N4O5S/c1-4-25-12-6-5-10(9-13(12)24-2)14(21)19-20-15(22)11(7-8-26-3)18-16(17)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t11-/m0/s1
InChIKeyRBMITLHURFIZAU-NSHDSACASA-N
XLogP0.64
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-chloro-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 41153365
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9151364
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297
N-[1-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 55348608
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
N-[1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55347458
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
4-ethoxy-3-methoxy-N'-(2-phenylpentanoyl)benzohydrazide
CID 78585454
(2R)-2-(carbamoylamino)-N-(3-chloro-4-methoxyphenyl)-4-methylsulfanylbutanamide
CID 2098066
[2-(4-ethoxyphenyl)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8580195
4-bromo-N-[(2R)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 32810239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The IUPAC name of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea (CID 9439930) is [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The canonical SMILES for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is CCOc1ccc(C(=O)NNC(=O)[C@H](CCSC)NC(N)=O)cc1OC.
What is the InChIKey of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
The InChIKey is RBMITLHURFIZAU-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O5S/c1-4-25-12-6-5-10(9-13(12)24-2)14(21)19-20-15(22)11(7-8-26-3)18-16(17)23/h5-6,9,11H,4,7-8H2,1-3H3,(H,19,21)(H,20,22)(H3,17,18,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea?
[(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea has a molecular weight of 384.46 g/mol, XLogP of 0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-ethoxy-3-methoxybenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 9439930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).