4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine

C14H21N3OS — CID 64621940

IUPAC4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
SMILESCCOc1ccc2nc(SCCC(C)NC)[nH]c2c1
InChIInChI=1S/C14H21N3OS/c1-4-18-11-5-6-12-13(9-11)17-14(16-12)19-8-7-10(2)15-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyIEOWNRITWXYVHB-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.05
Rot. Bonds7

About 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine

4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine (PubChem CID 64621940) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
PubChem CID64621940
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
SMILESCCOc1ccc2nc(SCCC(C)NC)[nH]c2c1
InChIInChI=1S/C14H21N3OS/c1-4-18-11-5-6-12-13(9-11)17-14(16-12)19-8-7-10(2)15-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17)
InChIKeyIEOWNRITWXYVHB-UHFFFAOYSA-N
XLogP3.05
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylhexan-2-amine
CID 64619413
6-ethoxy-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1H-benzimidazole
CID 5169709
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methyl-2-(methylamino)butan-1-ol
CID 64820862
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N,N-diethylethanamine
CID 10314534
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 61385799
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 43187638
1-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
CID 60670681
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-(ethylamino)propan-1-ol
CID 64820422

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine?
The IUPAC name of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine (CID 64621940) is 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine is CCOc1ccc2nc(SCCC(C)NC)[nH]c2c1.
What is the InChIKey of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine?
The InChIKey is IEOWNRITWXYVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-4-18-11-5-6-12-13(9-11)17-14(16-12)19-8-7-10(2)15-3/h5-6,9-10,15H,4,7-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine?
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine has a molecular weight of 279.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine is sourced from PubChem (CID 64621940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).