butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate

C17H23N3O3S — CID 134094315

IUPACbutyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CC(C)(C)NC2=S)cc1
InChIInChI=1S/C17H23N3O3S/c1-4-5-10-23-14(21)12-6-8-13(9-7-12)18-15(22)20-11-17(2,3)19-16(20)24/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,24)
InChIKeyVOXYVIRFABWWQG-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.14
Rot. Bonds5

About butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate

butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate (PubChem CID 134094315) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
PubChem CID134094315
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namebutyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CC(C)(C)NC2=S)cc1
InChIInChI=1S/C17H23N3O3S/c1-4-5-10-23-14(21)12-6-8-13(9-7-12)18-15(22)20-11-17(2,3)19-16(20)24/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,24)
InChIKeyVOXYVIRFABWWQG-UHFFFAOYSA-N
XLogP3.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylphenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134118818
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
butyl 4-[(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)amino]benzoate
CID 74227806
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
butyl 4-(6,6-dimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzoate
CID 25220175

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate (CID 134094315) is butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N2CC(C)(C)NC2=S)cc1.
What is the InChIKey of butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate?
The InChIKey is VOXYVIRFABWWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-4-5-10-23-14(21)12-6-8-13(9-7-12)18-15(22)20-11-17(2,3)19-16(20)24/h6-9H,4-5,10-11H2,1-3H3,(H,18,22)(H,19,24).
What are the key properties of butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate?
butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate has a molecular weight of 349.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 134094315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).