4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine

C15H20ClN3S — CID 106326534

IUPAC4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
SMILESCc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1
InChIInChI=1S/C15H20ClN3S/c1-12-2-3-13-14(10-12)19(15(11-16)17-13)5-4-18-6-8-20-9-7-18/h2-3,10H,4-9,11H2,1H3
InChIKeyYZLUIXPYKJPZNN-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.13
Rot. Bonds4

About 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326534) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326534
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
SMILESCc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1
InChIInChI=1S/C15H20ClN3S/c1-12-2-3-13-14(10-12)19(15(11-16)17-13)5-4-18-6-8-20-9-7-18/h2-3,10H,4-9,11H2,1H3
InChIKeyYZLUIXPYKJPZNN-UHFFFAOYSA-N
XLogP3.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326623
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615
2-(chloromethyl)-6-methyl-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906911
2-(chloromethyl)-6-methyl-1-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole
CID 106105821
4-[2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326511

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine (CID 106326534) is 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine is Cc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1.
What is the InChIKey of 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is YZLUIXPYKJPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-12-2-3-13-14(10-12)19(15(11-16)17-13)5-4-18-6-8-20-9-7-18/h2-3,10H,4-9,11H2,1H3.
What are the key properties of 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 309.87 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).