N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

C15H17N3OS — CID 5121963

IUPACN-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCc1ccc2nc(SC3C(=NO)C4CCC3C4)[nH]c2c1
InChIInChI=1S/C15H17N3OS/c1-8-2-5-11-12(6-8)17-15(16-11)20-14-10-4-3-9(7-10)13(14)18-19/h2,5-6,9-10,14,19H,3-4,7H2,1H3,(H,16,17)
InChIKeyHQXBQWFDZCXEJQ-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.59
Rot. Bonds2

About N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine

N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (PubChem CID 5121963) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.

Molecular Properties

Compound NameN-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
PubChem CID5121963
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
SMILESCc1ccc2nc(SC3C(=NO)C4CCC3C4)[nH]c2c1
InChIInChI=1S/C15H17N3OS/c1-8-2-5-11-12(6-8)17-15(16-11)20-14-10-4-3-9(7-10)13(14)18-19/h2,5-6,9-10,14,19H,3-4,7H2,1H3,(H,16,17)
InChIKeyHQXBQWFDZCXEJQ-UHFFFAOYSA-N
XLogP3.59
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[3-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 18531704
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80997558
trans-(1R,2R)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentan-1-ol
CID 102735731
(3S,5R)-5-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 51458074
(3R)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]oxolan-2-one
CID 7247501
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]azepan-2-one
CID 17461847
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
CID 79646456
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The IUPAC name of N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine (CID 5121963) is N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine.
What is the SMILES notation for N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The canonical SMILES for N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is Cc1ccc2nc(SC3C(=NO)C4CCC3C4)[nH]c2c1.
What is the InChIKey of N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
The InChIKey is HQXBQWFDZCXEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-8-2-5-11-12(6-8)17-15(16-11)20-14-10-4-3-9(7-10)13(14)18-19/h2,5-6,9-10,14,19H,3-4,7H2,1H3,(H,16,17).
What are the key properties of N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine?
N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine has a molecular weight of 287.39 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-bicyclo[2.2.1]heptanylidene]hydroxylamine is sourced from PubChem (CID 5121963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).