N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide

C13H16IN3OS — CID 103112150

IUPACN-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H16IN3OS/c1-4-16(3)12(18)8(2)17-11-6-5-9(14)7-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyZDZYSXOBGNUKKP-UHFFFAOYSA-N
MW389.26 g/mol
LogP3.34
Rot. Bonds3

About N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide

N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (PubChem CID 103112150) has the molecular formula C13H16IN3OS and a molecular weight of 389.26 g/mol. Its IUPAC name is N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
PubChem CID103112150
Molecular FormulaC13H16IN3OS
Molecular Weight389.26 g/mol
Exact Mass389.01
IUPAC NameN-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C13H16IN3OS/c1-4-16(3)12(18)8(2)17-11-6-5-9(14)7-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19)
InChIKeyZDZYSXOBGNUKKP-UHFFFAOYSA-N
XLogP3.34
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
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-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide (CID 103112150) is N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is CCN(C)C(=O)C(C)n1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
The InChIKey is ZDZYSXOBGNUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16IN3OS/c1-4-16(3)12(18)8(2)17-11-6-5-9(14)7-10(11)15-13(17)19/h5-8H,4H2,1-3H3,(H,15,19).
What are the key properties of N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide?
N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide has a molecular weight of 389.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 103112150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).