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

C30H43N3O2S — CID 144711717

IUPACethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
SMILESCC.NC1CCOCC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C22H23NS.C5H11NO.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;6-5-1-3-7-4-2-5;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;5H,1-4,6H2;1-2H3;1H,(H2,2,3)
InChIKeyBYIQQFVKBHXAJE-UHFFFAOYSA-N
MW509.76 g/mol
LogP5.75
Rot. Bonds3

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

ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (PubChem CID 144711717) has the molecular formula C30H43N3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.

Molecular Properties

Compound Nameethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
PubChem CID144711717
Molecular FormulaC30H43N3O2S
Molecular Weight509.76 g/mol
Exact Mass509.31
IUPAC Nameethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol
SMILESCC.NC1CCOCC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1
InChIInChI=1S/C22H23NS.C5H11NO.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;6-5-1-3-7-4-2-5;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;5H,1-4,6H2;1-2H3;1H,(H2,2,3)
InChIKeyBYIQQFVKBHXAJE-UHFFFAOYSA-N
XLogP5.75
TPSA81.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 55.75
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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Frequently Asked Questions

What is the IUPAC name of ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The IUPAC name of ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol (CID 144711717) is ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol.
What is the SMILES notation for ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The canonical SMILES for ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is CC.NC1CCOCC1.NC=O.Sc1ccc(-c2ccc(CN3CCC4=C(C=CCC4)C3)cc2)cc1.
What is the InChIKey of ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
The InChIKey is BYIQQFVKBHXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NS.C5H11NO.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;6-5-1-3-7-4-2-5;1-2;2-1-3/h2,4-12,24H,1,3,13-16H2;5H,1-4,6H2;1-2H3;1H,(H2,2,3).
What are the key properties of ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol?
ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol has a molecular weight of 509.76 g/mol, XLogP of 5.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formamide;oxan-4-amine;4-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]benzenethiol is sourced from PubChem (CID 144711717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).