N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine

C15H22N2S — CID 115207833

IUPACN-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
SMILESc1cc2c(cc1CCNCC1CNC1)CCCS2
InChIInChI=1S/C15H22N2S/c1-2-14-8-12(3-4-15(14)18-7-1)5-6-16-9-13-10-17-11-13/h3-4,8,13,16-17H,1-2,5-7,9-11H2
InChIKeyGEBNJMKGCJTSDP-UHFFFAOYSA-N
MW262.42 g/mol
LogP2.08
Rot. Bonds5

About N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine

N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine (PubChem CID 115207833) has the molecular formula C15H22N2S and a molecular weight of 262.42 g/mol. Its IUPAC name is N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine.

Molecular Properties

Compound NameN-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
PubChem CID115207833
Molecular FormulaC15H22N2S
Molecular Weight262.42 g/mol
Exact Mass262.15
IUPAC NameN-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
SMILESc1cc2c(cc1CCNCC1CNC1)CCCS2
InChIInChI=1S/C15H22N2S/c1-2-14-8-12(3-4-15(14)18-7-1)5-6-16-9-13-10-17-11-13/h3-4,8,13,16-17H,1-2,5-7,9-11H2
InChIKeyGEBNJMKGCJTSDP-UHFFFAOYSA-N
XLogP2.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
6-[2-(azetidin-3-ylmethylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 115207782
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
5-[2-(azetidin-3-ylmethylamino)ethyl]-1,3-dihydroindol-2-one
CID 115207779
N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)pyrrolidin-3-amine
CID 115118884
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine?
The IUPAC name of N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine (CID 115207833) is N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine.
What is the SMILES notation for N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine?
The canonical SMILES for N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine is c1cc2c(cc1CCNCC1CNC1)CCCS2.
What is the InChIKey of N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine?
The InChIKey is GEBNJMKGCJTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2S/c1-2-14-8-12(3-4-15(14)18-7-1)5-6-16-9-13-10-17-11-13/h3-4,8,13,16-17H,1-2,5-7,9-11H2.
What are the key properties of N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine?
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine has a molecular weight of 262.42 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine is sourced from PubChem (CID 115207833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).