N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine

C12H13N3OS — CID 107648489

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13N3OS/c1-8(14-12-15-13-7-17-12)9-2-3-11-10(6-9)4-5-16-11/h2-3,6-8H,4-5H2,1H3,(H,14,15)
InChIKeyATOQLRWERNKFMB-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.65
Rot. Bonds3

About N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 107648489) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID107648489
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCC(Nc1nncs1)c1ccc2c(c1)CCO2
InChIInChI=1S/C12H13N3OS/c1-8(14-12-15-13-7-17-12)9-2-3-11-10(6-9)4-5-16-11/h2-3,6-8H,4-5H2,1H3,(H,14,15)
InChIKeyATOQLRWERNKFMB-UHFFFAOYSA-N
XLogP2.65
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 107648902
2,4,6-tribromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]aniline
CID 43773640
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyridin-3-amine
CID 43756711
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81406233
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-fluoropyridin-2-amine
CID 115598197
5-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpyridine-2,5-diamine
CID 43782617
(1R)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81347474
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropanamine
CID 43754666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-iodoaniline
CID 43773391
2,6-dichloro-4-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]phenol
CID 107678862
4-chloro-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyridin-3-amine
CID 83167004
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylpentan-2-amine
CID 43775759

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 107648489) is N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine is CC(Nc1nncs1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ATOQLRWERNKFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(14-12-15-13-7-17-12)9-2-3-11-10(6-9)4-5-16-11/h2-3,6-8H,4-5H2,1H3,(H,14,15).
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 247.32 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107648489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).