N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

C12H12N2S2 — CID 115732522

IUPACN-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCc1cncs1
InChIInChI=1S/C12H12N2S2/c1-2-4-12-10(3-1)11(7-15-12)14-6-9-5-13-8-16-9/h1-5,8,11,14H,6-7H2
InChIKeyDBLUOAZBNQNMRX-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.08
Rot. Bonds3

About N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine

N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 115732522) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID115732522
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC NameN-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESc1ccc2c(c1)SCC2NCc1cncs1
InChIInChI=1S/C12H12N2S2/c1-2-4-12-10(3-1)11(7-15-12)14-6-9-5-13-8-16-9/h1-5,8,11,14H,6-7H2
InChIKeyDBLUOAZBNQNMRX-UHFFFAOYSA-N
XLogP3.08
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine (CID 115732522) is N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is c1ccc2c(c1)SCC2NCc1cncs1.
What is the InChIKey of N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is DBLUOAZBNQNMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-2-4-12-10(3-1)11(7-15-12)14-6-9-5-13-8-16-9/h1-5,8,11,14H,6-7H2.
What are the key properties of N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 248.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-5-ylmethyl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 115732522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).