4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine

C15H20ClN3S — CID 106326564

IUPAC4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCCc1nc2ccccc2n1CCN1CCSCC1
InChIInChI=1S/C15H20ClN3S/c16-6-5-15-17-13-3-1-2-4-14(13)19(15)8-7-18-9-11-20-12-10-18/h1-4H,5-12H2
InChIKeyXQLQJGRUUDNNGZ-UHFFFAOYSA-N
MW309.87 g/mol
LogP2.87
Rot. Bonds5

About 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326564) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326564
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
SMILESClCCc1nc2ccccc2n1CCN1CCSCC1
InChIInChI=1S/C15H20ClN3S/c16-6-5-15-17-13-3-1-2-4-14(13)19(15)8-7-18-9-11-20-12-10-18/h1-4H,5-12H2
InChIKeyXQLQJGRUUDNNGZ-UHFFFAOYSA-N
XLogP2.87
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 52.87
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-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
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
2-(2-chloroethyl)-1-[2-(4-fluorophenyl)ethyl]benzimidazole
CID 43666246
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
CID 106037000
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-[3-[2-(chloromethyl)benzimidazol-1-yl]propyl]morpholine
CID 43348277
5-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]-1,2,4-oxadiazole
CID 106407134
2-(2-chloroethyl)-3-(2-pyrrolidin-1-ylethyl)imidazo[4,5-b]pyridine
CID 79294892
2-[[1-(2-piperidin-1-ylethyl)benzimidazol-2-yl]methyl]benzotriazole
CID 5272032

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine (CID 106326564) is 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine is ClCCc1nc2ccccc2n1CCN1CCSCC1.
What is the InChIKey of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is XQLQJGRUUDNNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c16-6-5-15-17-13-3-1-2-4-14(13)19(15)8-7-18-9-11-20-12-10-18/h1-4H,5-12H2.
What are the key properties of 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 309.87 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).