2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine

C15H20ClN3S — CID 44571343

IUPAC2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIInChI=1S/C15H20ClN3S/c1-18(2)8-9-20-15-17-11-14(19(15)3)10-12-4-6-13(16)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyCBEJCJFCEQVOFN-UHFFFAOYSA-N
MW309.87 g/mol
LogP3.32
Rot. Bonds6

About 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine

2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine (PubChem CID 44571343) has the molecular formula C15H20ClN3S and a molecular weight of 309.87 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine
PubChem CID44571343
Molecular FormulaC15H20ClN3S
Molecular Weight309.87 g/mol
Exact Mass309.11
IUPAC Name2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine
SMILESCN(C)CCSc1ncc(Cc2ccc(Cl)cc2)n1C
InChIInChI=1S/C15H20ClN3S/c1-18(2)8-9-20-15-17-11-14(19(15)3)10-12-4-6-13(16)7-5-12/h4-7,11H,8-10H2,1-3H3
InChIKeyCBEJCJFCEQVOFN-UHFFFAOYSA-N
XLogP3.32
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.87
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine?
The IUPAC name of 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine (CID 44571343) is 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine is CN(C)CCSc1ncc(Cc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine?
The InChIKey is CBEJCJFCEQVOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3S/c1-18(2)8-9-20-15-17-11-14(19(15)3)10-12-4-6-13(16)7-5-12/h4-7,11H,8-10H2,1-3H3.
What are the key properties of 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine?
2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine has a molecular weight of 309.87 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methyl]-1-methylimidazol-2-yl]sulfanyl-N,N-dimethylethanamine is sourced from PubChem (CID 44571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).