5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine

C15H21N3O2S — CID 83003474

IUPAC5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESCOc1cc2nc(N)n(CC3CCCCS3)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(16)17-11)9-10-5-3-4-6-21-10/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17)
InChIKeyOSKMTPIVZRHMOV-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.92
Rot. Bonds4

About 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine

5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine (PubChem CID 83003474) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
PubChem CID83003474
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine
SMILESCOc1cc2nc(N)n(CC3CCCCS3)c2cc1OC
InChIInChI=1S/C15H21N3O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(16)17-11)9-10-5-3-4-6-21-10/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17)
InChIKeyOSKMTPIVZRHMOV-UHFFFAOYSA-N
XLogP2.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The IUPAC name of 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine (CID 83003474) is 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine.
What is the SMILES notation for 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The canonical SMILES for 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine is COc1cc2nc(N)n(CC3CCCCS3)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine?
The InChIKey is OSKMTPIVZRHMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-19-13-7-11-12(8-14(13)20-2)18(15(16)17-11)9-10-5-3-4-6-21-10/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17).
What are the key properties of 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine?
5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine has a molecular weight of 307.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-(thian-2-ylmethyl)benzimidazol-2-amine is sourced from PubChem (CID 83003474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).