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

C14H17BrClN3S — CID 106326623

IUPAC4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCc1nc2ccc(Br)cc2n1CCN1CCSCC1
InChIInChI=1S/C14H17BrClN3S/c15-11-1-2-12-13(9-11)19(14(10-16)17-12)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeySIJGUKSUTUMWJP-UHFFFAOYSA-N
MW374.74 g/mol
LogP3.59
Rot. Bonds4

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

4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326623) has the molecular formula C14H17BrClN3S and a molecular weight of 374.74 g/mol. Its IUPAC name is 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326623
Molecular FormulaC14H17BrClN3S
Molecular Weight374.74 g/mol
Exact Mass373.00
IUPAC Name4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCc1nc2ccc(Br)cc2n1CCN1CCSCC1
InChIInChI=1S/C14H17BrClN3S/c15-11-1-2-12-13(9-11)19(14(10-16)17-12)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeySIJGUKSUTUMWJP-UHFFFAOYSA-N
XLogP3.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 53.59
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-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326534
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-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
CID 65346716
2-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346474
6-bromo-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
CID 65346726
6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 65346012

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine (CID 106326623) is 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine is ClCc1nc2ccc(Br)cc2n1CCN1CCSCC1.
What is the InChIKey of 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is SIJGUKSUTUMWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3S/c15-11-1-2-12-13(9-11)19(14(10-16)17-12)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2.
What are the key properties of 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 374.74 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).