3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol

C14H21N3S — CID 115225159

IUPAC3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol
SMILESCc1nc2cc(CCNCCCS)ccc2n1C
InChIInChI=1S/C14H21N3S/c1-11-16-13-10-12(4-5-14(13)17(11)2)6-8-15-7-3-9-18/h4-5,10,15,18H,3,6-9H2,1-2H3
InChIKeyQCJJONDLNSTTMX-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.33
Rot. Bonds6

About 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol

3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol (PubChem CID 115225159) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol
PubChem CID115225159
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol
SMILESCc1nc2cc(CCNCCCS)ccc2n1C
InChIInChI=1S/C14H21N3S/c1-11-16-13-10-12(4-5-14(13)17(11)2)6-8-15-7-3-9-18/h4-5,10,15,18H,3,6-9H2,1-2H3
InChIKeyQCJJONDLNSTTMX-UHFFFAOYSA-N
XLogP2.33
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol (CID 115225159) is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol is Cc1nc2cc(CCNCCCS)ccc2n1C.
What is the InChIKey of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol?
The InChIKey is QCJJONDLNSTTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-16-13-10-12(4-5-14(13)17(11)2)6-8-15-7-3-9-18/h4-5,10,15,18H,3,6-9H2,1-2H3.
What are the key properties of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol?
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol has a molecular weight of 263.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).