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

C18H21NOS — CID 43740236

IUPACN-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1cccc(C(C)NC2CCSc3ccccc32)c1
InChIInChI=1S/C18H21NOS/c1-13(14-6-5-7-15(12-14)20-2)19-17-10-11-21-18-9-4-3-8-16(17)18/h3-9,12-13,17,19H,10-11H2,1-2H3
InChIKeyYWHAOLHAWJMHLS-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.58
Rot. Bonds4

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

N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43740236) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43740236
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC NameN-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1cccc(C(C)NC2CCSc3ccccc32)c1
InChIInChI=1S/C18H21NOS/c1-13(14-6-5-7-15(12-14)20-2)19-17-10-11-21-18-9-4-3-8-16(17)18/h3-9,12-13,17,19H,10-11H2,1-2H3
InChIKeyYWHAOLHAWJMHLS-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chloro-3-fluorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 82991599
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103777433
N-[1-(3-methoxyphenyl)ethyl]thian-4-amine
CID 54863730
(2S)-2-(3,4-dihydro-2H-thiochromen-4-ylamino)propan-1-ol
CID 103788965
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
(2S)-N-(3,4-dihydro-2H-thiochromen-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 24547789
N-[(1R)-1-(3-methoxyphenyl)ethyl]-2,6-dimethylcyclohexan-1-amine
CID 81376200
N-[1-(2,4-dichlorophenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43110261
N-[1-(3-bromophenyl)ethyl]-6-chloro-3,4-dihydro-2H-thiochromen-4-amine
CID 43723358
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 42952530
3-[1-(3-methoxyphenyl)ethylamino]oxolan-2-one
CID 43823969
N-[1-(3-methoxyphenyl)ethyl]-3-phenylcyclobutan-1-amine
CID 60945450

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 43740236) is N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is COc1cccc(C(C)NC2CCSc3ccccc32)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is YWHAOLHAWJMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-13(14-6-5-7-15(12-14)20-2)19-17-10-11-21-18-9-4-3-8-16(17)18/h3-9,12-13,17,19H,10-11H2,1-2H3.
What are the key properties of N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 299.44 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43740236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).