N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C16H23NOS — CID 103777436

IUPACN-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)C1CCOCC1
InChIInChI=1S/C16H23NOS/c1-12(13-6-9-18-10-7-13)17-15-8-11-19-16-5-3-2-4-14(15)16/h2-5,12-13,15,17H,6-11H2,1H3
InChIKeyRXVWGPSFBPTZIQ-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.63
Rot. Bonds3

About N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 103777436) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID103777436
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC NameN-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(NC1CCSc2ccccc21)C1CCOCC1
InChIInChI=1S/C16H23NOS/c1-12(13-6-9-18-10-7-13)17-15-8-11-19-16-5-3-2-4-14(15)16/h2-5,12-13,15,17H,6-11H2,1H3
InChIKeyRXVWGPSFBPTZIQ-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-ethylpiperidin-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43740209
N-[1-(oxan-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 103768119
N-(1-morpholin-4-ylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43675785
N-(1-cyclobutylethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115721294
N-(1-ethylsulfonylpropan-2-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115889817
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
N-(1-cyclohexylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 63476797
2-N-(3,4-dihydro-2H-thiochromen-4-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476759
N-(5-methylheptan-3-yl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43740223
(3S)-3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]amino]butanamide
CID 40953266
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 107903329
5-[1-(oxan-4-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 103779470

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 103777436) is N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is CC(NC1CCSc2ccccc21)C1CCOCC1.
What is the InChIKey of N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RXVWGPSFBPTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-12(13-6-9-18-10-7-13)17-15-8-11-19-16-5-3-2-4-14(15)16/h2-5,12-13,15,17H,6-11H2,1H3.
What are the key properties of N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 277.43 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 103777436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).