N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine

C16H25N3S — CID 106808357

IUPACN-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
SMILESCCNC(CC)CCCSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H25N3S/c1-4-13(17-5-2)7-6-10-20-16-18-14-9-8-12(3)11-15(14)19-16/h8-9,11,13,17H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyOMUZVRHHYJNMMZ-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.13
Rot. Bonds8

About N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine

N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine (PubChem CID 106808357) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine.

Molecular Properties

Compound NameN-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
PubChem CID106808357
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC NameN-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine
SMILESCCNC(CC)CCCSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C16H25N3S/c1-4-13(17-5-2)7-6-10-20-16-18-14-9-8-12(3)11-15(14)19-16/h8-9,11,13,17H,4-7,10H2,1-3H3,(H,18,19)
InChIKeyOMUZVRHHYJNMMZ-UHFFFAOYSA-N
XLogP4.13
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-(2,5-dimethylphenyl)sulfanyl-N-ethylhexan-3-amine
CID 106808303
N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]pentan-3-amine
CID 62874439
N-ethyl-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-2-amine
CID 64647947
2-ethoxy-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]ethanamine
CID 55126749
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]cyclopropanamine
CID 62876454
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
N-ethyl-6-(1H-imidazol-2-ylsulfanyl)hexan-3-amine
CID 107783983
6-methyl-2-(4-naphthalen-2-yloxybutylsulfanyl)-1H-benzimidazole
CID 18879565

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine?
The IUPAC name of N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine (CID 106808357) is N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine.
What is the SMILES notation for N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine?
The canonical SMILES for N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine is CCNC(CC)CCCSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine?
The InChIKey is OMUZVRHHYJNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-4-13(17-5-2)7-6-10-20-16-18-14-9-8-12(3)11-15(14)19-16/h8-9,11,13,17H,4-7,10H2,1-3H3,(H,18,19).
What are the key properties of N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine?
N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine has a molecular weight of 291.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]hexan-3-amine is sourced from PubChem (CID 106808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).