2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride

C17H26Cl2N4S2 — CID 2806832

IUPAC2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESCc1cc(C)c(CSC2=NCCN2)c(C)c1CSC1=NCCN1.Cl.Cl
InChIInChI=1S/C17H24N4S2.2ClH/c1-11-8-12(2)15(10-23-17-20-6-7-21-17)13(3)14(11)9-22-16-18-4-5-19-16;;/h8H,4-7,9-10H2,1-3H3,(H,18,19)(H,20,21);2*1H
InChIKeyDBRHFIKKOKEKMA-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.84
Rot. Bonds4

About 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride

2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride (PubChem CID 2806832) has the molecular formula C17H26Cl2N4S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride.

Molecular Properties

Compound Name2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride
PubChem CID2806832
Molecular FormulaC17H26Cl2N4S2
Molecular Weight421.46 g/mol
Exact Mass420.10
IUPAC Name2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride
SMILESCc1cc(C)c(CSC2=NCCN2)c(C)c1CSC1=NCCN1.Cl.Cl
InChIInChI=1S/C17H24N4S2.2ClH/c1-11-8-12(2)15(10-23-17-20-6-7-21-17)13(3)14(11)9-22-16-18-4-5-19-16;;/h8H,4-7,9-10H2,1-3H3,(H,18,19)(H,20,21);2*1H
InChIKeyDBRHFIKKOKEKMA-UHFFFAOYSA-N
XLogP3.84
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The IUPAC name of 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride (CID 2806832) is 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride.
What is the SMILES notation for 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The canonical SMILES for 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride is Cc1cc(C)c(CSC2=NCCN2)c(C)c1CSC1=NCCN1.Cl.Cl.
What is the InChIKey of 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
The InChIKey is DBRHFIKKOKEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S2.2ClH/c1-11-8-12(2)15(10-23-17-20-6-7-21-17)13(3)14(11)9-22-16-18-4-5-19-16;;/h8H,4-7,9-10H2,1-3H3,(H,18,19)(H,20,21);2*1H.
What are the key properties of 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride?
2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride has a molecular weight of 421.46 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole;dihydrochloride is sourced from PubChem (CID 2806832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).