3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione

C15H21N3O2S — CID 83006093

IUPAC3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CCN(C)C3CC3)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-17(10-4-5-10)6-7-18-12-9-14(20-3)13(19-2)8-11(12)16-15(18)21/h8-10H,4-7H2,1-3H3,(H,16,21)
InChIKeyJLFVRNOKGPICLG-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.81
Rot. Bonds6

About 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione

3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione (PubChem CID 83006093) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
PubChem CID83006093
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CCN(C)C3CC3)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-17(10-4-5-10)6-7-18-12-9-14(20-3)13(19-2)8-11(12)16-15(18)21/h8-10H,4-7H2,1-3H3,(H,16,21)
InChIKeyJLFVRNOKGPICLG-UHFFFAOYSA-N
XLogP2.81
TPSA42.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione 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 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione (CID 83006093) is 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(CCN(C)C3CC3)c2cc1OC.
What is the InChIKey of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione?
The InChIKey is JLFVRNOKGPICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-17(10-4-5-10)6-7-18-12-9-14(20-3)13(19-2)8-11(12)16-15(18)21/h8-10H,4-7H2,1-3H3,(H,16,21).
What are the key properties of 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione?
3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione has a molecular weight of 307.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(methyl)amino]ethyl]-5,6-dimethoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 83006093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).