1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine

C12H15N3O2S — CID 115552160

IUPAC1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
SMILESCc1cccc2nc(N)n(C3CCS(=O)(=O)C3)c12
InChIInChI=1S/C12H15N3O2S/c1-8-3-2-4-10-11(8)15(12(13)14-10)9-5-6-18(16,17)7-9/h2-4,9H,5-7H2,1H3,(H2,13,14)
InChIKeyWMTGVYKKHVURDJ-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.29
Rot. Bonds1

About 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine

1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine (PubChem CID 115552160) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
PubChem CID115552160
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine
SMILESCc1cccc2nc(N)n(C3CCS(=O)(=O)C3)c12
InChIInChI=1S/C12H15N3O2S/c1-8-3-2-4-10-11(8)15(12(13)14-10)9-5-6-18(16,17)7-9/h2-4,9H,5-7H2,1H3,(H2,13,14)
InChIKeyWMTGVYKKHVURDJ-UHFFFAOYSA-N
XLogP1.29
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
7-chloro-1-(1,1-dioxothian-4-yl)benzimidazol-2-amine
CID 43662181
7-methyl-1-(oxan-4-yl)benzimidazol-2-amine
CID 113333969
1-(1-cyclopropylpyrrolidin-3-yl)-7-methylbenzimidazol-2-amine
CID 115552412
4-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553043
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
CID 63923575
1-(2,4-dimethylcyclohexyl)-7-methylbenzimidazol-2-amine
CID 115552524
1-(2,2-dimethylcyclohexyl)-7-methylbenzimidazol-2-amine
CID 115552593
1-(2-ethylcyclohexyl)-7-methylbenzimidazol-2-amine
CID 115552337
2-(1-cyclopropyl-7-methylbenzimidazol-2-yl)propan-1-amine
CID 83858278
1-(1,1-dioxothian-3-yl)imidazo[4,5-c]pyridin-2-amine
CID 79296444
2-[1-(1,1-dioxothiolan-3-yl)benzimidazol-2-yl]ethanamine
CID 63636344

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine (CID 115552160) is 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine is Cc1cccc2nc(N)n(C3CCS(=O)(=O)C3)c12.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine?
The InChIKey is WMTGVYKKHVURDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-3-2-4-10-11(8)15(12(13)14-10)9-5-6-18(16,17)7-9/h2-4,9H,5-7H2,1H3,(H2,13,14).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine?
1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine has a molecular weight of 265.34 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-7-methylbenzimidazol-2-amine is sourced from PubChem (CID 115552160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).