N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine

C16H25NOS — CID 81396655

IUPACN-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccccc1[C@@H](C)NC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-12(13-7-5-6-8-14(13)18-4)17-15-11-19-10-9-16(15,2)3/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15?/m1/s1
InChIKeyKIOQXQLAWJEKCS-KEKZHRQWSA-N
MW279.45 g/mol
LogP3.88
Rot. Bonds4

About N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine

N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine (PubChem CID 81396655) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
PubChem CID81396655
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
SMILESCOc1ccccc1[C@@H](C)NC1CSCCC1(C)C
InChIInChI=1S/C16H25NOS/c1-12(13-7-5-6-8-14(13)18-4)17-15-11-19-10-9-16(15,2)3/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15?/m1/s1
InChIKeyKIOQXQLAWJEKCS-KEKZHRQWSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 79948000
N-[(1S)-1-(2-methoxyphenyl)ethyl]thian-3-amine
CID 81397363
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-[1-(2-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80692056
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4,4-dimethylthian-3-amine
CID 79954483
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79860740
N-[1-(2-methoxyphenyl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585233
N-[(1R)-1-(2-methoxyphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81389708
N-[(1S)-1-(2-methoxyphenyl)ethyl]spiro[4.5]decan-8-amine
CID 104978861
(1R)-1-(2-methoxyphenyl)-N-[1-(1-methylcyclopropyl)ethyl]ethanamine
CID 81397646
N-[(1S)-1-(2-methoxyphenyl)ethyl]azetidin-3-amine
CID 81397207
N-[1-(2,6-difluorophenyl)propan-2-yl]-4,4-dimethylthian-3-amine
CID 79948608

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine (CID 81396655) is N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine is COc1ccccc1[C@@H](C)NC1CSCCC1(C)C.
What is the InChIKey of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
The InChIKey is KIOQXQLAWJEKCS-KEKZHRQWSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(13-7-5-6-8-14(13)18-4)17-15-11-19-10-9-16(15,2)3/h5-8,12,15,17H,9-11H2,1-4H3/t12-,15?/m1/s1.
What are the key properties of N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine?
N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 81396655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).