N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine

C15H24N4OS — CID 62583196

IUPACN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2nc(SCCNCCCN(C)C)[nH]c2c1
InChIInChI=1S/C15H24N4OS/c1-19(2)9-4-7-16-8-10-21-15-17-13-6-5-12(20-3)11-14(13)18-15/h5-6,11,16H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHTEGUYWGFYWKGF-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.20
Rot. Bonds9

About N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 62583196) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID62583196
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC NameN-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCOc1ccc2nc(SCCNCCCN(C)C)[nH]c2c1
InChIInChI=1S/C15H24N4OS/c1-19(2)9-4-7-16-8-10-21-15-17-13-6-5-12(20-3)11-14(13)18-15/h5-6,11,16H,4,7-10H2,1-3H3,(H,17,18)
InChIKeyHTEGUYWGFYWKGF-UHFFFAOYSA-N
XLogP2.20
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(2-methoxyethyl)butan-1-amine
CID 62585236
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]prop-2-yn-1-amine
CID 62583192
3-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylpropan-1-amine
CID 61386487
N-(cyclopropylmethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62583195
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
6-methoxy-2-propylsulfanyl-1H-benzimidazole
CID 2650025
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]cyclopropanamine
CID 61386508
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(oxolan-3-ylmethyl)ethanamine
CID 62585239
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
N'-hydroxy-5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanimidamide
CID 76905937

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine (CID 62583196) is N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine is COc1ccc2nc(SCCNCCCN(C)C)[nH]c2c1.
What is the InChIKey of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is HTEGUYWGFYWKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4OS/c1-19(2)9-4-7-16-8-10-21-15-17-13-6-5-12(20-3)11-14(13)18-15/h5-6,11,16H,4,7-10H2,1-3H3,(H,17,18).
What are the key properties of N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 308.45 g/mol, XLogP of 2.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 62583196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).