2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine

C15H18F3N3O3S — CID 134399501

IUPAC2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine
SMILESCn1c(C2CCS(=O)(=O)CC2)nc2cc(OCC(F)(F)F)c(N)cc21
InChIInChI=1S/C15H18F3N3O3S/c1-21-12-6-10(19)13(24-8-15(16,17)18)7-11(12)20-14(21)9-2-4-25(22,23)5-3-9/h6-7,9H,2-5,8,19H2,1H3
InChIKeyCRJCEYJUZVTHKE-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.39
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine

2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine (PubChem CID 134399501) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine
PubChem CID134399501
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine
SMILESCn1c(C2CCS(=O)(=O)CC2)nc2cc(OCC(F)(F)F)c(N)cc21
InChIInChI=1S/C15H18F3N3O3S/c1-21-12-6-10(19)13(24-8-15(16,17)18)7-11(12)20-14(21)9-2-4-25(22,23)5-3-9/h6-7,9H,2-5,8,19H2,1H3
InChIKeyCRJCEYJUZVTHKE-UHFFFAOYSA-N
XLogP2.39
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine (CID 134399501) is 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine is Cn1c(C2CCS(=O)(=O)CC2)nc2cc(OCC(F)(F)F)c(N)cc21.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine?
The InChIKey is CRJCEYJUZVTHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-21-12-6-10(19)13(24-8-15(16,17)18)7-11(12)20-14(21)9-2-4-25(22,23)5-3-9/h6-7,9H,2-5,8,19H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine?
2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine has a molecular weight of 377.39 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-3-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-5-amine is sourced from PubChem (CID 134399501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).