1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine

C10H11N3O2S — CID 172868617

IUPAC1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2C1CS(=O)(=O)C1
InChIInChI=1S/C10H11N3O2S/c11-7-1-2-10-9(3-7)12-6-13(10)8-4-16(14,15)5-8/h1-3,6,8H,4-5,11H2
InChIKeyOVDRKMHUCYTUHT-UHFFFAOYSA-N
MW237.28 g/mol
LogP0.59
Rot. Bonds1

About 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine

1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine (PubChem CID 172868617) has the molecular formula C10H11N3O2S and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine
PubChem CID172868617
Molecular FormulaC10H11N3O2S
Molecular Weight237.28 g/mol
Exact Mass237.06
IUPAC Name1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine
SMILESNc1ccc2c(c1)ncn2C1CS(=O)(=O)C1
InChIInChI=1S/C10H11N3O2S/c11-7-1-2-10-9(3-7)12-6-13(10)8-4-16(14,15)5-8/h1-3,6,8H,4-5,11H2
InChIKeyOVDRKMHUCYTUHT-UHFFFAOYSA-N
XLogP0.59
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylcyclohexyl)benzimidazol-5-amine
CID 62507500
1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
CID 63924349
1-(2,3-dimethylcyclohexyl)benzimidazol-5-amine
CID 62508321
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)benzimidazol-5-amine
CID 62507908
1-(4-methylpiperazin-1-yl)benzimidazol-5-amine
CID 83024984
5-bromo-1-cyclopropylbenzimidazole
CID 82496945
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazol-5-amine
CID 62845453
1-(2-cyclopentylethyl)benzimidazol-5-amine
CID 62507553
1-(3-ethyl-2-methylcyclopentyl)benzimidazol-5-amine
CID 64916460
1-methylsulfonylbenzimidazol-5-amine
CID 134294706
4-(benzimidazol-1-yl)-1,1-dioxothiolan-3-ol
CID 60665758
cyclopropyl-(1-cyclopropylbenzimidazol-5-yl)methanone
CID 82494686

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine?
The IUPAC name of 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine (CID 172868617) is 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine is Nc1ccc2c(c1)ncn2C1CS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine?
The InChIKey is OVDRKMHUCYTUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S/c11-7-1-2-10-9(3-7)12-6-13(10)8-4-16(14,15)5-8/h1-3,6,8H,4-5,11H2.
What are the key properties of 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine?
1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine has a molecular weight of 237.28 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothietan-3-yl)benzimidazol-5-amine is sourced from PubChem (CID 172868617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).