N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C18H21NO2S — CID 112800989

IUPACN-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1ccc(OCCNC2CCSc3ccccc32)cc1
InChIInChI=1S/C18H21NO2S/c1-20-14-6-8-15(9-7-14)21-12-11-19-17-10-13-22-18-5-3-2-4-16(17)18/h2-9,17,19H,10-13H2,1H3
InChIKeyZVLRWRSZEGFJQC-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.90
Rot. Bonds6

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

N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 112800989) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID112800989
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1ccc(OCCNC2CCSc3ccccc32)cc1
InChIInChI=1S/C18H21NO2S/c1-20-14-6-8-15(9-7-14)21-12-11-19-17-10-13-22-18-5-3-2-4-16(17)18/h2-9,17,19H,10-13H2,1H3
InChIKeyZVLRWRSZEGFJQC-UHFFFAOYSA-N
XLogP3.90
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191
N-[2-(cyclopropylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103782741
N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103775877
N-(2-phenoxypropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 166197136
N-[2-(oxolan-2-ylmethoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 84588279
3-(3,4-dihydro-2H-thiochromen-4-ylamino)-N-(2-methoxyethyl)propanamide
CID 115711938
N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63462609
N-(2-phenoxyethyl)-2,3-dihydro-1H-inden-1-amine
CID 55024692
1-[4-[(2R)-3-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-2-hydroxypropoxy]phenyl]ethanone
CID 40730913
(4S)-N-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 97232856
2-(3,4-dihydro-2H-thiochromen-4-ylamino)acetic acid
CID 43135138

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 112800989) is N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is COc1ccc(OCCNC2CCSc3ccccc32)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ZVLRWRSZEGFJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2S/c1-20-14-6-8-15(9-7-14)21-12-11-19-17-10-13-22-18-5-3-2-4-16(17)18/h2-9,17,19H,10-13H2,1H3.
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 315.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 112800989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).