6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine

C12H14ClN3O2S — CID 115470555

IUPAC6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine
SMILESCC1(n2c(N)nc3ccc(Cl)cc32)CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O2S/c1-12(4-5-19(17,18)7-12)16-10-6-8(13)2-3-9(10)15-11(16)14/h2-3,6H,4-5,7H2,1H3,(H2,14,15)
InChIKeyDUMBIXMKVMKASZ-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.81
Rot. Bonds1

About 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine

6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine (PubChem CID 115470555) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine.

Molecular Properties

Compound Name6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine
PubChem CID115470555
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine
SMILESCC1(n2c(N)nc3ccc(Cl)cc32)CCS(=O)(=O)C1
InChIInChI=1S/C12H14ClN3O2S/c1-12(4-5-19(17,18)7-12)16-10-6-8(13)2-3-9(10)15-11(16)14/h2-3,6H,4-5,7H2,1H3,(H2,14,15)
InChIKeyDUMBIXMKVMKASZ-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine?
The IUPAC name of 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine (CID 115470555) is 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine.
What is the SMILES notation for 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine?
The canonical SMILES for 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine is CC1(n2c(N)nc3ccc(Cl)cc32)CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine?
The InChIKey is DUMBIXMKVMKASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-12(4-5-19(17,18)7-12)16-10-6-8(13)2-3-9(10)15-11(16)14/h2-3,6H,4-5,7H2,1H3,(H2,14,15).
What are the key properties of 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine?
6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine has a molecular weight of 299.78 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(3-methyl-1,1-dioxothiolan-3-yl)benzimidazol-2-amine is sourced from PubChem (CID 115470555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).