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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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).