3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine

C12H17N3OS — CID 61386487

IUPAC3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
SMILESCNCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H17N3OS/c1-13-6-3-7-17-12-14-10-5-4-9(16-2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeySQEDGEOTGAXPQF-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.27
Rot. Bonds6

About 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine

3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine (PubChem CID 61386487) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
PubChem CID61386487
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
SMILESCNCCCSc1nc2ccc(OC)cc2[nH]1
InChIInChI=1S/C12H17N3OS/c1-13-6-3-7-17-12-14-10-5-4-9(16-2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKeySQEDGEOTGAXPQF-UHFFFAOYSA-N
XLogP2.27
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]butanoic acid;hydrobromide
CID 141040481
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62583196
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
CID 64647947
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine?
The IUPAC name of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine (CID 61386487) is 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine is CNCCCSc1nc2ccc(OC)cc2[nH]1.
What is the InChIKey of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine?
The InChIKey is SQEDGEOTGAXPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-13-6-3-7-17-12-14-10-5-4-9(16-2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine?
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine is sourced from PubChem (CID 61386487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).