S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine

C22H22N4OS — CID 143445615

IUPACS-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine
SMILESNSc1ccc(CCNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)cc1
InChIInChI=1S/C22H22N4OS/c23-28-20-8-3-16(4-9-20)11-12-24-14-17-1-5-18(6-2-17)27-19-7-10-21-22(13-19)26-15-25-21/h1-10,13,15,24H,11-12,14,23H2,(H,25,26)
InChIKeyDIFDMUMFZHVTHI-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.65
Rot. Bonds8

About S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine

S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine (PubChem CID 143445615) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine
PubChem CID143445615
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC NameS-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine
SMILESNSc1ccc(CCNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)cc1
InChIInChI=1S/C22H22N4OS/c23-28-20-8-3-16(4-9-20)11-12-24-14-17-1-5-18(6-2-17)27-19-7-10-21-22(13-19)26-15-25-21/h1-10,13,15,24H,11-12,14,23H2,(H,25,26)
InChIKeyDIFDMUMFZHVTHI-UHFFFAOYSA-N
XLogP4.65
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylphenoxy)-1H-benzimidazole
CID 143445574
4-(3H-benzimidazol-5-yloxy)aniline
CID 18375963
1-[4-(3H-benzimidazol-5-yloxy)phenyl]-N-(pyridin-4-ylmethyl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 87305548
6-(4-methoxyphenoxy)-1H-benzimidazole
CID 59279300
[4-[(3H-benzimidazol-5-ylmethylamino)methyl]phenyl]methanamine
CID 115213218
1-N-[2-(3H-benzimidazol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136178
(3H-benzimidazol-5-ylmethylamino)methanethiol
CID 115227972
N'-(3H-benzimidazol-5-ylmethyl)-N-methylmethanediamine
CID 115226891
N-[[4-[[6-(2-bicyclo[1.1.0]butanyl)-3-pyridinyl]oxy]phenyl]methyl]-2-phenylethanamine
CID 142876376
N-[2-(4-propan-2-yloxyphenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 38503100
6-[4-(1H-pyrazol-5-yl)phenoxy]-1H-benzimidazole
CID 90031928
N'-[2-(3H-benzimidazol-5-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 115252579

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine (CID 143445615) is S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine is NSc1ccc(CCNCc2ccc(Oc3ccc4nc[nH]c4c3)cc2)cc1.
What is the InChIKey of S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine?
The InChIKey is DIFDMUMFZHVTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c23-28-20-8-3-16(4-9-20)11-12-24-14-17-1-5-18(6-2-17)27-19-7-10-21-22(13-19)26-15-25-21/h1-10,13,15,24H,11-12,14,23H2,(H,25,26).
What are the key properties of S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine?
S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine has a molecular weight of 390.51 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[[4-(3H-benzimidazol-5-yloxy)phenyl]methylamino]ethyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 143445615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).