2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide

C12H14BrN3OS — CID 61480130

IUPAC2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)18/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyRBXDDOTYPQEDQY-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.16
Rot. Bonds3

About 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide

2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide (PubChem CID 61480130) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide
PubChem CID61480130
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide
SMILESCCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21
InChIInChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)18/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyRBXDDOTYPQEDQY-UHFFFAOYSA-N
XLogP3.16
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide?
The IUPAC name of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide (CID 61480130) is 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide.
What is the SMILES notation for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide?
The canonical SMILES for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide is CCNC(=O)C(C)n1c(=S)[nH]c2cc(Br)ccc21.
What is the InChIKey of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide?
The InChIKey is RBXDDOTYPQEDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-3-14-11(17)7(2)16-10-5-4-8(13)6-9(10)15-12(16)18/h4-7H,3H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide?
2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide has a molecular weight of 328.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-ethylpropanamide is sourced from PubChem (CID 61480130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).