N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

C13H15FIN3OS — CID 115356938

IUPACN-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H15FIN3OS/c1-13(2,3)17-11(19)6-18-10-4-7(14)8(15)5-9(10)16-12(18)20/h4-5H,6H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyPMZHMWFVFALPPH-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.36
Rot. Bonds2

About N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide

N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (PubChem CID 115356938) has the molecular formula C13H15FIN3OS and a molecular weight of 407.25 g/mol. Its IUPAC name is N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
PubChem CID115356938
Molecular FormulaC13H15FIN3OS
Molecular Weight407.25 g/mol
Exact Mass407.00
IUPAC NameN-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
SMILESCC(C)(C)NC(=O)Cn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C13H15FIN3OS/c1-13(2,3)17-11(19)6-18-10-4-7(14)8(15)5-9(10)16-12(18)20/h4-5H,6H2,1-3H3,(H,16,20)(H,17,19)
InChIKeyPMZHMWFVFALPPH-UHFFFAOYSA-N
XLogP3.36
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide (CID 115356938) is N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is CC(C)(C)NC(=O)Cn1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
The InChIKey is PMZHMWFVFALPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FIN3OS/c1-13(2,3)17-11(19)6-18-10-4-7(14)8(15)5-9(10)16-12(18)20/h4-5H,6H2,1-3H3,(H,16,20)(H,17,19).
What are the key properties of N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide?
N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide has a molecular weight of 407.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 115356938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).