2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile

C14H18N2S — CID 115130444

IUPAC2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
SMILESCC(C#N)NCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H18N2S/c1-11(10-15)16-7-6-12-4-5-14-13(9-12)3-2-8-17-14/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyYJYSSFGURWQNLK-UHFFFAOYSA-N
MW246.38 g/mol
LogP2.77
Rot. Bonds4

About 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile

2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile (PubChem CID 115130444) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
PubChem CID115130444
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
SMILESCC(C#N)NCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C14H18N2S/c1-11(10-15)16-7-6-12-4-5-14-13(9-12)3-2-8-17-14/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyYJYSSFGURWQNLK-UHFFFAOYSA-N
XLogP2.77
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-[2-(3,4-dichlorophenyl)ethylamino]propanenitrile
CID 115130451
2-(2,3-dihydro-1-benzothiophen-5-yl)-N-ethylethanamine
CID 168764165
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
CID 115192143
2-(3,4-dihydro-2H-thiochromen-6-yl)-N-ethyl-N-methylethanamine
CID 115259640
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-methylamino]methanethiol
CID 115228465
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile?
The IUPAC name of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile (CID 115130444) is 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile is CC(C#N)NCCc1ccc2c(c1)CCCS2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile?
The InChIKey is YJYSSFGURWQNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-11(10-15)16-7-6-12-4-5-14-13(9-12)3-2-8-17-14/h4-5,9,11,16H,2-3,6-8H2,1H3.
What are the key properties of 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile?
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile has a molecular weight of 246.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile is sourced from PubChem (CID 115130444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).