1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine

C12H14IN3O2S — CID 81040834

IUPAC1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14IN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeyMBHLGIWCTOMGCP-UHFFFAOYSA-N
MW391.23 g/mol
LogP1.80
Rot. Bonds2

About 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine

1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine (PubChem CID 81040834) has the molecular formula C12H14IN3O2S and a molecular weight of 391.23 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine
PubChem CID81040834
Molecular FormulaC12H14IN3O2S
Molecular Weight391.23 g/mol
Exact Mass390.99
IUPAC Name1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine
SMILESNc1nc2cc(I)ccc2n1CC1CCCS1(=O)=O
InChIInChI=1S/C12H14IN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15)
InChIKeyMBHLGIWCTOMGCP-UHFFFAOYSA-N
XLogP1.80
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine?
The IUPAC name of 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine (CID 81040834) is 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine.
What is the SMILES notation for 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine?
The canonical SMILES for 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine is Nc1nc2cc(I)ccc2n1CC1CCCS1(=O)=O.
What is the InChIKey of 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine?
The InChIKey is MBHLGIWCTOMGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN3O2S/c13-8-3-4-11-10(6-8)15-12(14)16(11)7-9-2-1-5-19(9,17)18/h3-4,6,9H,1-2,5,7H2,(H2,14,15).
What are the key properties of 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine?
1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine has a molecular weight of 391.23 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-2-yl)methyl]-5-iodobenzimidazol-2-amine is sourced from PubChem (CID 81040834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).