ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol

C29H41N3O2S — CID 144711642

IUPACethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
SMILESCC.CNC1COC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C22H23NS.C4H9NO.C2H6.CH3NO/c24-22-11-9-20(10-12-22)19-7-5-17(6-8-19)15-23-14-13-18-3-1-2-4-21(18)16-23;1-5-4-2-6-3-4;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;4-5H,2-3H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyCEHHVYBXTWNYTD-UHFFFAOYSA-N
MW495.73 g/mol
LogP5.23
Rot. Bonds4

About ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol

ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (PubChem CID 144711642) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.

Molecular Properties

Compound Nameethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
PubChem CID144711642
Molecular FormulaC29H41N3O2S
Molecular Weight495.73 g/mol
Exact Mass495.29
IUPAC Nameethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
SMILESCC.CNC1COC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C22H23NS.C4H9NO.C2H6.CH3NO/c24-22-11-9-20(10-12-22)19-7-5-17(6-8-19)15-23-14-13-18-3-1-2-4-21(18)16-23;1-5-4-2-6-3-4;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;4-5H,2-3H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyCEHHVYBXTWNYTD-UHFFFAOYSA-N
XLogP5.23
TPSA67.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.73
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanyl-2-methoxy-N-methylethanamine;ethane;formamide
CID 144711499
Ethane;formamide;4-[4-[4-[(3-phenylpiperidin-1-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711647
ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711717
formamide;4-[4-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711747
formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
CID 144711762
4-[4-[4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]phenyl]sulfanylmorpholine;formamide
CID 144711764
ethane;formaldehyde;methanamine;N-methyl-N-[[4-(4-morpholin-4-ylsulfanylphenyl)phenyl]methyl]-1-phenylmethanamine
CID 144711789
formamide;4-[4-[4-[(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]phenyl]sulfanylmorpholine
CID 144711810
ethane;formaldehyde;methanamine;N-methyloxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
CID 144711826

Frequently Asked Questions

What is the IUPAC name of ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The IUPAC name of ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (CID 144711642) is ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.
What is the SMILES notation for ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The canonical SMILES for ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is CC.CNC1COC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1.
What is the InChIKey of ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The InChIKey is CEHHVYBXTWNYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS.C4H9NO.C2H6.CH3NO/c24-22-11-9-20(10-12-22)19-7-5-17(6-8-19)15-23-14-13-18-3-1-2-4-21(18)16-23;1-5-4-2-6-3-4;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;4-5H,2-3H2,1H3;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol has a molecular weight of 495.73 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;N-methyloxetan-3-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is sourced from PubChem (CID 144711642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).