3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea

C12H14FIN4OS — CID 83114856

IUPAC3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN4OS/c1-17(2)11(19)15-3-4-18-10-5-7(13)8(14)6-9(10)16-12(18)20/h5-6H,3-4H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyFRBIKJAANLZXSE-UHFFFAOYSA-N
MW408.24 g/mol
LogP2.71
Rot. Bonds3

About 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea

3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea (PubChem CID 83114856) has the molecular formula C12H14FIN4OS and a molecular weight of 408.24 g/mol. Its IUPAC name is 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
PubChem CID83114856
Molecular FormulaC12H14FIN4OS
Molecular Weight408.24 g/mol
Exact Mass407.99
IUPAC Name3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCn1c(=S)[nH]c2cc(I)c(F)cc21
InChIInChI=1S/C12H14FIN4OS/c1-17(2)11(19)15-3-4-18-10-5-7(13)8(14)6-9(10)16-12(18)20/h5-6H,3-4H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyFRBIKJAANLZXSE-UHFFFAOYSA-N
XLogP2.71
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 52.71
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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Related Compounds

1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
CID 83114545
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 66099776
3-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 66101919
3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114777
N-tert-butyl-2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 115356938
5-fluoro-6-iodo-3-[2-(2-methoxyethoxy)ethyl]-1H-benzimidazole-2-thione
CID 66099774
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
3-(5-chloro-6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-propylpropanamide
CID 66079439
5-fluoro-6-iodo-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419452
3-(2-cyclopropylpropyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 113475610
5-chloro-3-[2-(dimethylamino)ethyl]-6-fluoro-1H-benzimidazole-2-thione
CID 114089291
5-fluoro-6-iodo-3-[(3-methyl-2-pyridinyl)methyl]-1H-benzimidazole-2-thione
CID 66099788

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea (CID 83114856) is 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCn1c(=S)[nH]c2cc(I)c(F)cc21.
What is the InChIKey of 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
The InChIKey is FRBIKJAANLZXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN4OS/c1-17(2)11(19)15-3-4-18-10-5-7(13)8(14)6-9(10)16-12(18)20/h5-6H,3-4H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea?
3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea has a molecular weight of 408.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).