2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol

C12H17N3S — CID 115224269

IUPAC2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
SMILESCn1cnc2cc(CCNCCS)ccc21
InChIInChI=1S/C12H17N3S/c1-15-9-14-11-8-10(2-3-12(11)15)4-5-13-6-7-16/h2-3,8-9,13,16H,4-7H2,1H3
InChIKeyAKIPBKFMVKRVQA-UHFFFAOYSA-N
MW235.36 g/mol
LogP1.64
Rot. Bonds5

About 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol

2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol (PubChem CID 115224269) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
PubChem CID115224269
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
SMILESCn1cnc2cc(CCNCCS)ccc21
InChIInChI=1S/C12H17N3S/c1-15-9-14-11-8-10(2-3-12(11)15)4-5-13-6-7-16/h2-3,8-9,13,16H,4-7H2,1H3
InChIKeyAKIPBKFMVKRVQA-UHFFFAOYSA-N
XLogP1.64
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(1-methylbenzimidazol-5-yl)ethyl]ethane-1,2-diamine
CID 115206036
[2-(1-methylbenzimidazol-5-yl)ethylamino]methanol
CID 115229361
(1-methylbenzimidazol-5-yl)methanethiol
CID 83529810
(E)-4-[2-(1-methylbenzimidazol-5-yl)ethylamino]but-2-enoic acid
CID 115237307
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(1-methylbenzimidazol-5-yl)ethanamine
CID 115244333
5-(2-chloroethyl)-1-methylbenzimidazole
CID 82255547
2-(1-methylbenzimidazol-5-yl)ethanamine
CID 82255151
2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol
CID 115224519
2-methyl-2-[2-(1-methylbenzimidazol-5-yl)ethylamino]propanenitrile
CID 115129612
3-chloro-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115162649
3-amino-2-hydroxy-N-[2-(1-methylbenzimidazol-5-yl)ethyl]propanamide
CID 115180781
N-[2-(1-methylbenzimidazol-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110791656

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol?
The IUPAC name of 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol (CID 115224269) is 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol?
The canonical SMILES for 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol is Cn1cnc2cc(CCNCCS)ccc21.
What is the InChIKey of 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol?
The InChIKey is AKIPBKFMVKRVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-15-9-14-11-8-10(2-3-12(11)15)4-5-13-6-7-16/h2-3,8-9,13,16H,4-7H2,1H3.
What are the key properties of 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol?
2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol has a molecular weight of 235.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol is sourced from PubChem (CID 115224269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).