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

C16H25N3S — CID 62874777

IUPAC3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
SMILESCc1ccc2nc(SC(C)CNCCC(C)C)[nH]c2c1
InChIInChI=1S/C16H25N3S/c1-11(2)7-8-17-10-13(4)20-16-18-14-6-5-12(3)9-15(14)19-16/h5-6,9,11,13,17H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyGKUNDYGJWFQBFC-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.99
Rot. Bonds7

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

3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine (PubChem CID 62874777) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
PubChem CID62874777
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
SMILESCc1ccc2nc(SC(C)CNCCC(C)C)[nH]c2c1
InChIInChI=1S/C16H25N3S/c1-11(2)7-8-17-10-13(4)20-16-18-14-6-5-12(3)9-15(14)19-16/h5-6,9,11,13,17H,7-8,10H2,1-4H3,(H,18,19)
InChIKeyGKUNDYGJWFQBFC-UHFFFAOYSA-N
XLogP3.99
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.99
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 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine (CID 62874777) is 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine is Cc1ccc2nc(SC(C)CNCCC(C)C)[nH]c2c1.
What is the InChIKey of 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine?
The InChIKey is GKUNDYGJWFQBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-11(2)7-8-17-10-13(4)20-16-18-14-6-5-12(3)9-15(14)19-16/h5-6,9,11,13,17H,7-8,10H2,1-4H3,(H,18,19).
What are the key properties of 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine?
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine is sourced from PubChem (CID 62874777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).