tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate

C12H15N3O2S — CID 23063525

IUPACtert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)14-15-9-7-5-4-6-8(9)13-10(15)18/h4-7H,1-3H3,(H,13,18)(H,14,16)
InChIKeyWLBJIQUJMTXVKC-UHFFFAOYSA-N
MW265.34 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate

tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate (PubChem CID 23063525) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate
PubChem CID23063525
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nametert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate
SMILESCC(C)(C)OC(=O)Nn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)14-15-9-7-5-4-6-8(9)13-10(15)18/h4-7H,1-3H3,(H,13,18)(H,14,16)
InChIKeyWLBJIQUJMTXVKC-UHFFFAOYSA-N
XLogP3.18
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate?
The IUPAC name of tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate (CID 23063525) is tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate is CC(C)(C)OC(=O)Nn1c(=S)[nH]c2ccccc21.
What is the InChIKey of tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate?
The InChIKey is WLBJIQUJMTXVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)17-11(16)14-15-9-7-5-4-6-8(9)13-10(15)18/h4-7H,1-3H3,(H,13,18)(H,14,16).
What are the key properties of tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate?
tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate has a molecular weight of 265.34 g/mol, XLogP of 3.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate is sourced from PubChem (CID 23063525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).