N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine

C16H19N5S — CID 133346760

IUPACN-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine
SMILESCSc1ccc(NCCCc2nc3ccccc3n2C)nn1
InChIInChI=1S/C16H19N5S/c1-21-13-7-4-3-6-12(13)18-15(21)8-5-11-17-14-9-10-16(22-2)20-19-14/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,17,19)
InChIKeyPEFYLILNQQITOX-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.13
Rot. Bonds6

About N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine

N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine (PubChem CID 133346760) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine.

Molecular Properties

Compound NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine
PubChem CID133346760
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine
SMILESCSc1ccc(NCCCc2nc3ccccc3n2C)nn1
InChIInChI=1S/C16H19N5S/c1-21-13-7-4-3-6-12(13)18-15(21)8-5-11-17-14-9-10-16(22-2)20-19-14/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,17,19)
InChIKeyPEFYLILNQQITOX-UHFFFAOYSA-N
XLogP3.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-(3-methylpyrazol-1-yl)pyridazin-3-amine
CID 133346670
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 71983544
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
6-[3-(1-methylbenzimidazol-2-yl)propylamino]pyridine-2-carbonitrile
CID 122132143
6-ethyl-2-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-4-amine
CID 133461518
4,6-dimethyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrimidin-2-amine
CID 133346658
3-chloro-N-[3-(1-methylbenzimidazol-2-yl)propyl]pyridin-4-amine
CID 133346675
4-[3-(1-methylbenzimidazol-2-yl)propylamino]butan-1-ol
CID 83962016
N'-[3-(1-methylbenzimidazol-2-yl)propyl]butane-1,4-diamine
CID 83962059
3-(1-methylbenzimidazol-2-yl)propan-1-ol
CID 4585215
3-methyl-N-[3-(1-methylbenzimidazol-2-yl)propyl]butan-1-amine
CID 83962051
N-[(2-fluorophenyl)methyl]-3-(1-methylbenzimidazol-2-yl)propan-1-amine
CID 83962035

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine?
The IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine (CID 133346760) is N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine.
What is the SMILES notation for N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine?
The canonical SMILES for N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine is CSc1ccc(NCCCc2nc3ccccc3n2C)nn1.
What is the InChIKey of N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine?
The InChIKey is PEFYLILNQQITOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-21-13-7-4-3-6-12(13)18-15(21)8-5-11-17-14-9-10-16(22-2)20-19-14/h3-4,6-7,9-10H,5,8,11H2,1-2H3,(H,17,19).
What are the key properties of N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine?
N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine has a molecular weight of 313.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylbenzimidazol-2-yl)propyl]-6-methylsulfanylpyridazin-3-amine is sourced from PubChem (CID 133346760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).