N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine

C17H23NOS — CID 79959026

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1cc2ccccc2o1
InChIInChI=1S/C17H23NOS/c1-12(18-14-9-17(2,3)11-20-10-14)16-8-13-6-4-5-7-15(13)19-16/h4-8,12,14,18H,9-11H2,1-3H3
InChIKeyQRFQFKRJOIYGHG-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.62
Rot. Bonds3

About N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine

N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine (PubChem CID 79959026) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
PubChem CID79959026
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine
SMILESCC(NC1CSCC(C)(C)C1)c1cc2ccccc2o1
InChIInChI=1S/C17H23NOS/c1-12(18-14-9-17(2,3)11-20-10-14)16-8-13-6-4-5-7-15(13)19-16/h4-8,12,14,18H,9-11H2,1-3H3
InChIKeyQRFQFKRJOIYGHG-UHFFFAOYSA-N
XLogP4.62
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]cyclopropanamine
CID 18071242
N-[1-(1-benzofuran-2-yl)ethyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 104585216
4-N-[1-(1-benzofuran-2-yl)ethyl]cyclohexane-1,4-diamine
CID 62314222
N-[1-(2,6-difluorophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958305
N-[(1S)-1-(4-bromophenyl)ethyl]-5,5-dimethylthian-3-amine
CID 81355183
N-[1-(1-benzofuran-2-yl)ethyl]-3-ethoxycyclobutan-1-amine
CID 112553006
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-5,5-dimethylthian-3-amine
CID 79953641
N-[1-(3-methoxyphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79958144
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-1-cyclopropylsulfonylpiperidin-4-amine
CID 97102496
(3R)-3-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-N-ethylpyrrolidine-1-carboxamide
CID 97103014
N-[1-(1-benzofuran-2-yl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 81298491
N-[1-(2-methoxy-5-methylphenyl)ethyl]-5,5-dimethylthian-3-amine
CID 79955712

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine (CID 79959026) is N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine is CC(NC1CSCC(C)(C)C1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine?
The InChIKey is QRFQFKRJOIYGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-12(18-14-9-17(2,3)11-20-10-14)16-8-13-6-4-5-7-15(13)19-16/h4-8,12,14,18H,9-11H2,1-3H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine?
N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine has a molecular weight of 289.44 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79959026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).