N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine

C15H21N3OS — CID 62577897

IUPACN-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
SMILESCCOc1ccc2nc(SC(C)CNC3CC3)[nH]c2c1
InChIInChI=1S/C15H21N3OS/c1-3-19-12-6-7-13-14(8-12)18-15(17-13)20-10(2)9-16-11-4-5-11/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyXCQIRBHOXDOTRO-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.19
Rot. Bonds7

About N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine

N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine (PubChem CID 62577897) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
PubChem CID62577897
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
SMILESCCOc1ccc2nc(SC(C)CNC3CC3)[nH]c2c1
InChIInChI=1S/C15H21N3OS/c1-3-19-12-6-7-13-14(8-12)18-15(17-13)20-10(2)9-16-11-4-5-11/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyXCQIRBHOXDOTRO-UHFFFAOYSA-N
XLogP3.19
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 41037543
N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62577069
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41037870
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
3-amino-3-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 114370005
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4816538
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
4-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-methylbutan-2-amine
CID 64621940
2-(1-chloroethyl)-6-ethoxy-1H-benzimidazole
CID 82331877
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine?
The IUPAC name of N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine (CID 62577897) is N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine?
The canonical SMILES for N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine is CCOc1ccc2nc(SC(C)CNC3CC3)[nH]c2c1.
What is the InChIKey of N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine?
The InChIKey is XCQIRBHOXDOTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-19-12-6-7-13-14(8-12)18-15(17-13)20-10(2)9-16-11-4-5-11/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine?
N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine has a molecular weight of 291.42 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine is sourced from PubChem (CID 62577897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).