4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine

C14H17Cl2N3S — CID 106326545

IUPAC4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCc1nc2cccc(Cl)c2n1CCN1CCSCC1
InChIInChI=1S/C14H17Cl2N3S/c15-10-13-17-12-3-1-2-11(16)14(12)19(13)5-4-18-6-8-20-9-7-18/h1-3H,4-10H2
InChIKeyORHYEZJRRDDPPX-UHFFFAOYSA-N
MW330.28 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326545) has the molecular formula C14H17Cl2N3S and a molecular weight of 330.28 g/mol. Its IUPAC name is 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326545
Molecular FormulaC14H17Cl2N3S
Molecular Weight330.28 g/mol
Exact Mass329.05
IUPAC Name4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCc1nc2cccc(Cl)c2n1CCN1CCSCC1
InChIInChI=1S/C14H17Cl2N3S/c15-10-13-17-12-3-1-2-11(16)14(12)19(13)5-4-18-6-8-20-9-7-18/h1-3H,4-10H2
InChIKeyORHYEZJRRDDPPX-UHFFFAOYSA-N
XLogP3.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 53.48
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

2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylethanamine
CID 43659933
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326623
4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326534
7-chloro-2-(chloromethyl)-1-(3-methylbutyl)benzimidazole
CID 43659958
7-chloro-1-(2-pyrrolidin-1-ylethyl)benzimidazol-2-amine
CID 55097622
7-chloro-2-(chloromethyl)-1-(thiophen-2-ylmethyl)benzimidazole
CID 43661018
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
7-chloro-2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazole
CID 107164720
7-chloro-2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole
CID 63827569
4-[2-[2-(chloromethyl)-4-methoxybenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326615

Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine (CID 106326545) is 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine is ClCc1nc2cccc(Cl)c2n1CCN1CCSCC1.
What is the InChIKey of 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is ORHYEZJRRDDPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3S/c15-10-13-17-12-3-1-2-11(16)14(12)19(13)5-4-18-6-8-20-9-7-18/h1-3H,4-10H2.
What are the key properties of 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 330.28 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).