S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine

C17H20N4O2S — CID 142539714

IUPACS-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine
SMILESCOc1cc2ncn(-c3ccc(CCNSN)cc3)c2cc1OC
InChIInChI=1S/C17H20N4O2S/c1-22-16-9-14-15(10-17(16)23-2)21(11-19-14)13-5-3-12(4-6-13)7-8-20-24-18/h3-6,9-11,20H,7-8,18H2,1-2H3
InChIKeyBEQAHQYGDJNWCH-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.70
Rot. Bonds7

About S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine

S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine (PubChem CID 142539714) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine.

Molecular Properties

Compound NameS-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine
PubChem CID142539714
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameS-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine
SMILESCOc1cc2ncn(-c3ccc(CCNSN)cc3)c2cc1OC
InChIInChI=1S/C17H20N4O2S/c1-22-16-9-14-15(10-17(16)23-2)21(11-19-14)13-5-3-12(4-6-13)7-8-20-24-18/h3-6,9-11,20H,7-8,18H2,1-2H3
InChIKeyBEQAHQYGDJNWCH-UHFFFAOYSA-N
XLogP2.70
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]methanamine
CID 22693579
5,6-dimethoxy-1-[4-[(sulfinatoamino)methyl]phenyl]benzimidazole
CID 155099993
N-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
CID 5235716
4-(benzimidazol-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-methylbenzamide
CID 18111635
3-[(4-carbamoylphenyl)methoxy]-5-(5,6-dimethoxybenzimidazol-1-yl)thiophene-2-carboxamide
CID 59855193
6,7-dimethoxy-3-(4-methoxyphenyl)quinazolin-4-one
CID 118722445
6-bromo-1-(3,4-dimethoxyphenyl)benzimidazole
CID 126648647
[4-(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)phenyl]methylcarbamic acid
CID 139490700
N-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methyl]-4-(benzimidazol-1-yl)benzamide
CID 55866271
4-[(5,6-dimethoxybenzimidazol-1-yl)methyl]benzoic acid
CID 94723431
tert-butyl N-[[4-(7,8-dimethoxyimidazo[4,5-c]quinolin-1-yl)phenyl]methyl]carbamate
CID 139504793
1-(4-methoxyphenyl)benzimidazol-5-amine
CID 783122

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine?
The IUPAC name of S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine (CID 142539714) is S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine.
What is the SMILES notation for S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine?
The canonical SMILES for S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine is COc1cc2ncn(-c3ccc(CCNSN)cc3)c2cc1OC.
What is the InChIKey of S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine?
The InChIKey is BEQAHQYGDJNWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-22-16-9-14-15(10-17(16)23-2)21(11-19-14)13-5-3-12(4-6-13)7-8-20-24-18/h3-6,9-11,20H,7-8,18H2,1-2H3.
What are the key properties of S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine?
S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine has a molecular weight of 344.44 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]ethylamino]thiohydroxylamine is sourced from PubChem (CID 142539714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).