2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate

C18H17N3O3S — CID 142842195

IUPAC2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate
SMILESCN(CCOC(=O)c1ccccc1)C(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-20(11-12-24-16(22)13-7-3-2-4-8-13)18(23)21-15-10-6-5-9-14(15)19-17(21)25/h2-10H,11-12H2,1H3,(H,19,25)
InChIKeyWRLQVLTUMUWJAO-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.46
Rot. Bonds4

About 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate

2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate (PubChem CID 142842195) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate.

Molecular Properties

Compound Name2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate
PubChem CID142842195
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate
SMILESCN(CCOC(=O)c1ccccc1)C(=O)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C18H17N3O3S/c1-20(11-12-24-16(22)13-7-3-2-4-8-13)18(23)21-15-10-6-5-9-14(15)19-17(21)25/h2-10H,11-12H2,1H3,(H,19,25)
InChIKeyWRLQVLTUMUWJAO-UHFFFAOYSA-N
XLogP3.46
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
O-[2-(dimethylamino)ethyl] benzenecarbothioate
CID 28187
ethyl 1-methyl-2-sulfanylidene-3H-benzimidazole-5-carboxylate
CID 20813308
2-[6-[2-(4-benzoylbenzoyl)oxyethyl-ethylamino]hexyl-ethylamino]ethyl 4-benzoylbenzoate
CID 58194625
2-benzoyloxyethyl benzoate;ethene
CID 67969171
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
azane;2-methoxyethyl benzoate
CID 174560204
hexyl benzoate
CID 23235
CID 158970570
CID 158970570
14-methylpentadecyl benzoate
CID 141181298
(111C)butyl benzoate
CID 11994383

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate?
The IUPAC name of 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate (CID 142842195) is 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate.
What is the SMILES notation for 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate?
The canonical SMILES for 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate is CN(CCOC(=O)c1ccccc1)C(=O)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate?
The InChIKey is WRLQVLTUMUWJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-20(11-12-24-16(22)13-7-3-2-4-8-13)18(23)21-15-10-6-5-9-14(15)19-17(21)25/h2-10H,11-12H2,1H3,(H,19,25).
What are the key properties of 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate?
2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(2-sulfanylidene-3H-benzimidazole-1-carbonyl)amino]ethyl benzoate is sourced from PubChem (CID 142842195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).