4-(3H-benzimidazol-5-ylsulfanyl)aniline

C13H11N3S — CID 13484920

IUPAC4-(3H-benzimidazol-5-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C13H11N3S/c14-9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)16-8-15-12/h1-8H,14H2,(H,15,16)
InChIKeyAIZFNXMYISCLHD-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.30
Rot. Bonds2

About 4-(3H-benzimidazol-5-ylsulfanyl)aniline

4-(3H-benzimidazol-5-ylsulfanyl)aniline (PubChem CID 13484920) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 4-(3H-benzimidazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-(3H-benzimidazol-5-ylsulfanyl)aniline
PubChem CID13484920
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name4-(3H-benzimidazol-5-ylsulfanyl)aniline
SMILESNc1ccc(Sc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C13H11N3S/c14-9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)16-8-15-12/h1-8H,14H2,(H,15,16)
InChIKeyAIZFNXMYISCLHD-UHFFFAOYSA-N
XLogP3.30
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3H-benzimidazol-5-yloxy)aniline
CID 18375963
4-(4-aminophenyl)sulfanylaniline
CID 8765
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
4-(4-aminophenyl)sulfanylbenzene-1,2-diamine
CID 10130826
CID 59909636
CID 59909636
CID 162726025
CID 162726025
5-(3H-benzimidazol-5-yl)-1H-pyrazol-3-amine
CID 82491411
3-(3H-benzimidazol-5-ylsulfanyl)-2-methylpropanoic acid
CID 116852980
4-(4-aminophenyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114585527
potassium;6-nitro-1H-benzimidazole;bromide
CID 159548284
6-(2,2-dimethylpropyl)-1H-benzimidazole
CID 58236536
bis(3H-benzimidazol-5-yl)methanone
CID 71332789

Frequently Asked Questions

What is the IUPAC name of 4-(3H-benzimidazol-5-ylsulfanyl)aniline?
The IUPAC name of 4-(3H-benzimidazol-5-ylsulfanyl)aniline (CID 13484920) is 4-(3H-benzimidazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 4-(3H-benzimidazol-5-ylsulfanyl)aniline?
The canonical SMILES for 4-(3H-benzimidazol-5-ylsulfanyl)aniline is Nc1ccc(Sc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 4-(3H-benzimidazol-5-ylsulfanyl)aniline?
The InChIKey is AIZFNXMYISCLHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c14-9-1-3-10(4-2-9)17-11-5-6-12-13(7-11)16-8-15-12/h1-8H,14H2,(H,15,16).
What are the key properties of 4-(3H-benzimidazol-5-ylsulfanyl)aniline?
4-(3H-benzimidazol-5-ylsulfanyl)aniline has a molecular weight of 241.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-benzimidazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 13484920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).