N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H18N2S — CID 81312736

IUPACN-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(CNC2CCCc3sccc32)nc1
InChIInChI=1S/C15H18N2S/c1-11-5-6-12(16-9-11)10-17-14-3-2-4-15-13(14)7-8-18-15/h5-9,14,17H,2-4,10H2,1H3
InChIKeyYHAADMQGUWDIAX-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.62
Rot. Bonds3

About N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 81312736) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID81312736
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC NameN-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1ccc(CNC2CCCc3sccc32)nc1
InChIInChI=1S/C15H18N2S/c1-11-5-6-12(16-9-11)10-17-14-3-2-4-15-13(14)7-8-18-15/h5-9,14,17H,2-4,10H2,1H3
InChIKeyYHAADMQGUWDIAX-UHFFFAOYSA-N
XLogP3.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 81312736) is N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1ccc(CNC2CCCc3sccc32)nc1.
What is the InChIKey of N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is YHAADMQGUWDIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-11-5-6-12(16-9-11)10-17-14-3-2-4-15-13(14)7-8-18-15/h5-9,14,17H,2-4,10H2,1H3.
What are the key properties of N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 258.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 81312736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).