N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

C12H13N3S — CID 78993343

IUPACN-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCc1ncc[nH]1
InChIInChI=1S/C12H13N3S/c1-2-4-11-9(3-1)10(8-16-11)15-7-12-13-5-6-14-12/h1-6,10,15H,7-8H2,(H,13,14)
InChIKeyQRUSGNHDYNYVKA-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.35
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 78993343) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID78993343
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCc1ncc[nH]1
InChIInChI=1S/C12H13N3S/c1-2-4-11-9(3-1)10(8-16-11)15-7-12-13-5-6-14-12/h1-6,10,15H,7-8H2,(H,13,14)
InChIKeyQRUSGNHDYNYVKA-UHFFFAOYSA-N
XLogP2.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81344909
N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
CID 115732522
3-(2-chlorophenyl)-N-(1H-imidazol-2-ylmethyl)cyclobutan-1-amine
CID 64545634
N-(1H-imidazol-2-ylmethyl)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 64530030
2-(2,3-dihydro-1-benzothiophen-3-ylamino)ethanol
CID 81302336
N-[(2-methoxy-4-pyridinyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81297831
N-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81327649
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 106370727
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 78993378
N-[[2-(methoxymethyl)phenyl]methyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 81301919
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-1H-imidazole
CID 107781410
N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2,3-dihydro-1-benzothiophen-3-amine
CID 106395267

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 78993343) is N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is c1ccc2c(c1)SCC2NCc1ncc[nH]1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is QRUSGNHDYNYVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-2-4-11-9(3-1)10(8-16-11)15-7-12-13-5-6-14-12/h1-6,10,15H,7-8H2,(H,13,14).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 231.32 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 78993343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).