1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

C24H32N2O2S2 — CID 3071779

IUPAC1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
InChIInChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3
InChIKeyBKKRKDDJCRFGHJ-UHFFFAOYSA-N
MW444.67 g/mol
LogP5.86
Rot. Bonds12

About 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (PubChem CID 3071779) has the molecular formula C24H32N2O2S2 and a molecular weight of 444.67 g/mol. Its IUPAC name is 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
PubChem CID3071779
Molecular FormulaC24H32N2O2S2
Molecular Weight444.67 g/mol
Exact Mass444.19
IUPAC Name1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1
InChIInChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3
InChIKeyBKKRKDDJCRFGHJ-UHFFFAOYSA-N
XLogP5.86
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.67
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine (CID 3071779) is 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1.
What is the InChIKey of 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
The InChIKey is BKKRKDDJCRFGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3.
What are the key properties of 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine?
1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine has a molecular weight of 444.67 g/mol, XLogP of 5.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 3071779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).