butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

C15H18N2O3S — CID 26684097

IUPACbutyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)[C@H](C)NC2=S)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-20-14(19)11-5-7-12(8-6-11)17-13(18)10(2)16-15(17)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,21)/t10-/m0/s1
InChIKeyGMQHVPZHJUJUCP-JTQLQIEISA-N
MW306.39 g/mol
LogP2.25
Rot. Bonds5

About butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate

butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (PubChem CID 26684097) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
PubChem CID26684097
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Namebutyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
SMILESCCCCOC(=O)c1ccc(N2C(=O)[C@H](C)NC2=S)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-4-9-20-14(19)11-5-7-12(8-6-11)17-13(18)10(2)16-15(17)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,21)/t10-/m0/s1
InChIKeyGMQHVPZHJUJUCP-JTQLQIEISA-N
XLogP2.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7040384
butyl 4-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoate
CID 122707194
butyl 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11881578
butyl 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2907659
butyl 4-[(3aS,5R,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11880308
butyl 4-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoate
CID 2831554
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98277176
butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate
CID 25220175
butyl 4-(3,3,6,6,9-pentamethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl)benzoate
CID 12062747
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The IUPAC name of butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate (CID 26684097) is butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate.
What is the SMILES notation for butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The canonical SMILES for butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is CCCCOC(=O)c1ccc(N2C(=O)[C@H](C)NC2=S)cc1.
What is the InChIKey of butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
The InChIKey is GMQHVPZHJUJUCP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-4-9-20-14(19)11-5-7-12(8-6-11)17-13(18)10(2)16-15(17)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,21)/t10-/m0/s1.
What are the key properties of butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate?
butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate has a molecular weight of 306.39 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4S)-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate is sourced from PubChem (CID 26684097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).