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

C15H19N3O2S — CID 81042244

IUPAC2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C1CC1)n2CC1CCCS1(=O)=O
InChIInChI=1S/C15H19N3O2S/c16-11-5-6-14-13(8-11)17-15(10-3-4-10)18(14)9-12-2-1-7-21(12,19)20/h5-6,8,10,12H,1-4,7,9,16H2
InChIKeySCEPIYYOXKXUFE-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.07
Rot. Bonds3

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

2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine (PubChem CID 81042244) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine.

Molecular Properties

Compound Name2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
PubChem CID81042244
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine
SMILESNc1ccc2c(c1)nc(C1CC1)n2CC1CCCS1(=O)=O
InChIInChI=1S/C15H19N3O2S/c16-11-5-6-14-13(8-11)17-15(10-3-4-10)18(14)9-12-2-1-7-21(12,19)20/h5-6,8,10,12H,1-4,7,9,16H2
InChIKeySCEPIYYOXKXUFE-UHFFFAOYSA-N
XLogP2.07
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine?
The IUPAC name of 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine (CID 81042244) is 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine.
What is the SMILES notation for 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine?
The canonical SMILES for 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine is Nc1ccc2c(c1)nc(C1CC1)n2CC1CCCS1(=O)=O.
What is the InChIKey of 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine?
The InChIKey is SCEPIYYOXKXUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-11-5-6-14-13(8-11)17-15(10-3-4-10)18(14)9-12-2-1-7-21(12,19)20/h5-6,8,10,12H,1-4,7,9,16H2.
What are the key properties of 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine?
2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine has a molecular weight of 305.40 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(1,1-dioxothiolan-2-yl)methyl]benzimidazol-5-amine is sourced from PubChem (CID 81042244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).