2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine

C15H11N5S — CID 61372788

IUPAC2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Sc3nncc4ccccc34)[nH]c2c1
InChIInChI=1S/C15H11N5S/c16-10-5-6-12-13(7-10)19-15(18-12)21-14-11-4-2-1-3-9(11)8-17-20-14/h1-8H,16H2,(H,18,19)
InChIKeyPGJYGNPQPKGYCO-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.24
Rot. Bonds2

About 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine

2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine (PubChem CID 61372788) has the molecular formula C15H11N5S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine
PubChem CID61372788
Molecular FormulaC15H11N5S
Molecular Weight293.36 g/mol
Exact Mass293.07
IUPAC Name2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(Sc3nncc4ccccc34)[nH]c2c1
InChIInChI=1S/C15H11N5S/c16-10-5-6-12-13(7-10)19-15(18-12)21-14-11-4-2-1-3-9(11)8-17-20-14/h1-8H,16H2,(H,18,19)
InChIKeyPGJYGNPQPKGYCO-UHFFFAOYSA-N
XLogP3.24
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 55111390
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-[(5-chloro-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 61371231
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-3H-benzimidazol-5-amine
CID 107875352
5-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyridin-3-amine
CID 62874588
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-1H-pyrimidin-6-one
CID 114585580
2-(6-propylpyrimidin-4-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61370433
2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
CID 81276009
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-ethyl-1H-pyrimidin-6-one
CID 114585578
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043

Frequently Asked Questions

What is the IUPAC name of 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine?
The IUPAC name of 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine (CID 61372788) is 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine is Nc1ccc2nc(Sc3nncc4ccccc34)[nH]c2c1.
What is the InChIKey of 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine?
The InChIKey is PGJYGNPQPKGYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5S/c16-10-5-6-12-13(7-10)19-15(18-12)21-14-11-4-2-1-3-9(11)8-17-20-14/h1-8H,16H2,(H,18,19).
What are the key properties of 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine?
2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine has a molecular weight of 293.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phthalazin-1-ylsulfanyl-3H-benzimidazol-5-amine is sourced from PubChem (CID 61372788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).