formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine

C28H33N3O2S — CID 144711747

IUPACformamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC1Cc2ccccc2CN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21-18-25-4-2-3-5-26(25)20-28(21)19-22-6-8-23(9-7-22)24-10-12-27(13-11-24)31-29-14-16-30-17-15-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeyNUCZUQWGTVTGBO-UHFFFAOYSA-N
MW475.66 g/mol
LogP4.74
Rot. Bonds5

About formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine

formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine (PubChem CID 144711747) has the molecular formula C28H33N3O2S and a molecular weight of 475.66 g/mol. Its IUPAC name is formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine.

Molecular Properties

Compound Nameformamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
PubChem CID144711747
Molecular FormulaC28H33N3O2S
Molecular Weight475.66 g/mol
Exact Mass475.23
IUPAC Nameformamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
SMILESCC1Cc2ccccc2CN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O
InChIInChI=1S/C27H30N2OS.CH3NO/c1-21-18-25-4-2-3-5-26(25)20-28(21)19-22-6-8-23(9-7-22)24-10-12-27(13-11-24)31-29-14-16-30-17-15-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3)
InChIKeyNUCZUQWGTVTGBO-UHFFFAOYSA-N
XLogP4.74
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.66
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]methyl]morpholine
CID 89232222
(3R)-2-[(4-Methylphenyl)sulphonyl]-3-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinoline
CID 117830903
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499
1-[4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylpiperazin-1-yl]ethanone;formamide
CID 144711513
Ethane;formamide;4-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 144711535
4-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;N-methylformamide
CID 144711538
ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711642
Ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711647
ethane;formamide;2-[[4-(4-pyrrolidin-1-ylsulfanylphenyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 144711702
ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711717
4-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine;formamide
CID 144711721
formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
CID 144711762

Frequently Asked Questions

What is the IUPAC name of formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The IUPAC name of formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine (CID 144711747) is formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine.
What is the SMILES notation for formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The canonical SMILES for formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine is CC1Cc2ccccc2CN1Cc1ccc(-c2ccc(SN3CCOCC3)cc2)cc1.NC=O.
What is the InChIKey of formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
The InChIKey is NUCZUQWGTVTGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2OS.CH3NO/c1-21-18-25-4-2-3-5-26(25)20-28(21)19-22-6-8-23(9-7-22)24-10-12-27(13-11-24)31-29-14-16-30-17-15-29;2-1-3/h2-13,21H,14-20H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine?
formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine has a molecular weight of 475.66 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine is sourced from PubChem (CID 144711747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).