[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol

C13H18ClN3S — CID 82332768

IUPAC[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
SMILESCN(C)CCCn1c(CS)nc2cc(Cl)ccc21
InChIInChI=1S/C13H18ClN3S/c1-16(2)6-3-7-17-12-5-4-10(14)8-11(12)15-13(17)9-18/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyDETWFTFVFWHBAA-UHFFFAOYSA-N
MW283.83 g/mol
LogP3.07
Rot. Bonds5

About [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol

[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol (PubChem CID 82332768) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol.

Molecular Properties

Compound Name[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
PubChem CID82332768
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol
SMILESCN(C)CCCn1c(CS)nc2cc(Cl)ccc21
InChIInChI=1S/C13H18ClN3S/c1-16(2)6-3-7-17-12-5-4-10(14)8-11(12)15-13(17)9-18/h4-5,8,18H,3,6-7,9H2,1-2H3
InChIKeyDETWFTFVFWHBAA-UHFFFAOYSA-N
XLogP3.07
TPSA21.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496
3-[5-chloro-2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309007
3-[5-chloro-2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308852
3-[2-(aminomethyl)-5-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82332974
[1-[3-(dimethylamino)propyl]-5-methylbenzimidazol-2-yl]methanol
CID 82333288
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
N-butyl-N-[3-[5-chloro-2-[(4-methylphenoxy)methyl]benzimidazol-1-yl]propyl]butan-1-amine
CID 46309703
5-chloro-2-ethyl-1-propylbenzimidazole
CID 46310723
3-[5-chloro-2-[phenyl(phenylsulfanyl)methyl]benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 46309003
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
3-[5-chloro-2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 46308855
5-chloro-2-(chloromethyl)-1-(4-fluorobutyl)benzimidazole
CID 67992653

Frequently Asked Questions

What is the IUPAC name of [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol?
The IUPAC name of [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol (CID 82332768) is [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol.
What is the SMILES notation for [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol?
The canonical SMILES for [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol is CN(C)CCCn1c(CS)nc2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol?
The InChIKey is DETWFTFVFWHBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-16(2)6-3-7-17-12-5-4-10(14)8-11(12)15-13(17)9-18/h4-5,8,18H,3,6-7,9H2,1-2H3.
What are the key properties of [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol?
[5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol has a molecular weight of 283.83 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methanethiol is sourced from PubChem (CID 82332768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).