3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine

C19H20FNS — CID 73018550

IUPAC3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
SMILESCc1ccc2c(c1)C(=CCCN)C(C)(c1ccc(F)cc1)S2
InChIInChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3
InChIKeyJGQOVBBKHPIMHQ-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.89
Rot. Bonds3

About 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine

3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine (PubChem CID 73018550) has the molecular formula C19H20FNS and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
PubChem CID73018550
Molecular FormulaC19H20FNS
Molecular Weight313.44 g/mol
Exact Mass313.13
IUPAC Name3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine
SMILESCc1ccc2c(c1)C(=CCCN)C(C)(c1ccc(F)cc1)S2
InChIInChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3
InChIKeyJGQOVBBKHPIMHQ-UHFFFAOYSA-N
XLogP4.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Fluorophenyl)-6-(4-methylphenyl)sulfanylhexan-1-amine;hydrochloride
CID 45262841
2-(4-Fluorophenyl)-7-(4-methylphenyl)sulfanylheptan-1-amine;hydrochloride
CID 45262872
2-(4-Fluorophenyl)-5-(4-methylphenyl)sulfanylpentan-1-amine;hydrochloride
CID 45265536
4-[2-(2-Fluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11150709
4-[2-(2,3-Difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11220838
4-[2-(2,4-Dimethylphenyl)sulfanyl-5-fluorophenyl]piperidine
CID 11232311
4-[2-(2,4-Difluorophenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11255586
4-[2-(2-Fluoro-4-methylphenyl)sulfanyl-5-methylphenyl]piperidine
CID 11313084
4-[2-(2,4-Dimethylphenyl)sulfanyl-5-fluorophenyl]-1,2,3,6-tetrahydropyridine
CID 11335982
4-[2-(2-Fluoro-4-methylphenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11381435
4-[2-(3-Fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11381436
4-[2-(4-Fluoro-2-methylphenyl)sulfanyl-5-methylphenyl]-1,2,3,6-tetrahydropyridine
CID 11404219

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The IUPAC name of 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine (CID 73018550) is 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The canonical SMILES for 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine is Cc1ccc2c(c1)C(=CCCN)C(C)(c1ccc(F)cc1)S2.
What is the InChIKey of 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
The InChIKey is JGQOVBBKHPIMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNS/c1-13-5-10-18-16(12-13)17(4-3-11-21)19(2,22-18)14-6-8-15(20)9-7-14/h4-10,12H,3,11,21H2,1-2H3.
What are the key properties of 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine?
3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine has a molecular weight of 313.44 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)-2,5-dimethyl-1-benzothiophen-3-ylidene]propan-1-amine is sourced from PubChem (CID 73018550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).