7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine

C12H14ClN3O2S — CID 43662181

IUPAC7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
SMILESNc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15)
InChIKeyIAVFHYJWZVFJIQ-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.02
Rot. Bonds1

About 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine

7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine (PubChem CID 43662181) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
PubChem CID43662181
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
SMILESNc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15)
InChIKeyIAVFHYJWZVFJIQ-UHFFFAOYSA-N
XLogP2.02
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The IUPAC name of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine (CID 43662181) is 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine.
What is the SMILES notation for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The canonical SMILES for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine is Nc1nc2cccc(Cl)c2n1C1CCS(=O)(=O)CC1.
What is the InChIKey of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
The InChIKey is IAVFHYJWZVFJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-2-1-3-10-11(9)16(12(14)15-10)8-4-6-19(17,18)7-5-8/h1-3,8H,4-7H2,(H2,14,15).
What are the key properties of 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine?
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine has a molecular weight of 299.78 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine is sourced from PubChem (CID 43662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).