N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine

C19H21NS2 — CID 21315910

IUPACN,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine
SMILESCCN(CC)c1c(-c2ccc(SC)cc2)sc2ccccc12
InChIInChI=1S/C19H21NS2/c1-4-20(5-2)18-16-8-6-7-9-17(16)22-19(18)14-10-12-15(21-3)13-11-14/h6-13H,4-5H2,1-3H3
InChIKeyMDTBEYVBCLJPQW-UHFFFAOYSA-N
MW327.52 g/mol
LogP6.14
Rot. Bonds5

About N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine

N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine (PubChem CID 21315910) has the molecular formula C19H21NS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine
PubChem CID21315910
Molecular FormulaC19H21NS2
Molecular Weight327.52 g/mol
Exact Mass327.11
IUPAC NameN,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine
SMILESCCN(CC)c1c(-c2ccc(SC)cc2)sc2ccccc12
InChIInChI=1S/C19H21NS2/c1-4-20(5-2)18-16-8-6-7-9-17(16)22-19(18)14-10-12-15(21-3)13-11-14/h6-13H,4-5H2,1-3H3
InChIKeyMDTBEYVBCLJPQW-UHFFFAOYSA-N
XLogP6.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.52
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine?
The IUPAC name of N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine (CID 21315910) is N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine.
What is the SMILES notation for N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine?
The canonical SMILES for N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine is CCN(CC)c1c(-c2ccc(SC)cc2)sc2ccccc12.
What is the InChIKey of N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine?
The InChIKey is MDTBEYVBCLJPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS2/c1-4-20(5-2)18-16-8-6-7-9-17(16)22-19(18)14-10-12-15(21-3)13-11-14/h6-13H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine?
N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine has a molecular weight of 327.52 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(4-methylsulfanylphenyl)-1-benzothiophen-3-amine is sourced from PubChem (CID 21315910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).