2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol

C14H21N3S — CID 115224519

IUPAC2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol
SMILESCn1cnc2cc(C(C)(C)CNCCS)ccc21
InChIInChI=1S/C14H21N3S/c1-14(2,9-15-6-7-18)11-4-5-13-12(8-11)16-10-17(13)3/h4-5,8,10,15,18H,6-7,9H2,1-3H3
InChIKeyQFDRDYCVZQWHAG-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.37
Rot. Bonds5

About 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol

2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol (PubChem CID 115224519) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol.

Molecular Properties

Compound Name2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol
PubChem CID115224519
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol
SMILESCn1cnc2cc(C(C)(C)CNCCS)ccc21
InChIInChI=1S/C14H21N3S/c1-14(2,9-15-6-7-18)11-4-5-13-12(8-11)16-10-17(13)3/h4-5,8,10,15,18H,6-7,9H2,1-3H3
InChIKeyQFDRDYCVZQWHAG-UHFFFAOYSA-N
XLogP2.37
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.37
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

3-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]propanenitrile
CID 115231375
2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]acetonitrile
CID 115131551
N-[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]carbamoyl chloride
CID 115195194
2-[2-(1-methylbenzimidazol-5-yl)ethylamino]ethanethiol
CID 115224269
2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]ethanethiol
CID 115224465
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
(1-methylbenzimidazol-5-yl)methanethiol
CID 83529810
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)amino]propan-1-ol
CID 115135155
2,2-dimethyl-3-[(1-methylbenzimidazol-5-yl)methylamino]propanenitrile
CID 115234056
5-[cyclopropyl(difluoro)methyl]-1-methylbenzimidazole
CID 116841728
1,1-difluoro-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 116839318

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol?
The IUPAC name of 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol (CID 115224519) is 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol.
What is the SMILES notation for 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol?
The canonical SMILES for 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol is Cn1cnc2cc(C(C)(C)CNCCS)ccc21.
What is the InChIKey of 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol?
The InChIKey is QFDRDYCVZQWHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-14(2,9-15-6-7-18)11-4-5-13-12(8-11)16-10-17(13)3/h4-5,8,10,15,18H,6-7,9H2,1-3H3.
What are the key properties of 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol?
2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol has a molecular weight of 263.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-2-(1-methylbenzimidazol-5-yl)propyl]amino]ethanethiol is sourced from PubChem (CID 115224519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).