5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione

C16H24BrN3S — CID 65346836

IUPAC5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione
SMILESCCN(CC)CCCC(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C16H24BrN3S/c1-4-19(5-2)10-6-7-12(3)20-15-11-13(17)8-9-14(15)18-16(20)21/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyBCUXOTDTBBRHKC-UHFFFAOYSA-N
MW370.36 g/mol
LogP5.14
Rot. Bonds7

About 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione

5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione (PubChem CID 65346836) has the molecular formula C16H24BrN3S and a molecular weight of 370.36 g/mol. Its IUPAC name is 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione
PubChem CID65346836
Molecular FormulaC16H24BrN3S
Molecular Weight370.36 g/mol
Exact Mass369.09
IUPAC Name5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione
SMILESCCN(CC)CCCC(C)n1c(=S)[nH]c2ccc(Br)cc21
InChIInChI=1S/C16H24BrN3S/c1-4-19(5-2)10-6-7-12(3)20-15-11-13(17)8-9-14(15)18-16(20)21/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21)
InChIKeyBCUXOTDTBBRHKC-UHFFFAOYSA-N
XLogP5.14
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione (CID 65346836) is 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione is CCN(CC)CCCC(C)n1c(=S)[nH]c2ccc(Br)cc21.
What is the InChIKey of 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione?
The InChIKey is BCUXOTDTBBRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3S/c1-4-19(5-2)10-6-7-12(3)20-15-11-13(17)8-9-14(15)18-16(20)21/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,21).
What are the key properties of 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione?
5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione has a molecular weight of 370.36 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 65346836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).