1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine

C14H23N3S — CID 116939916

IUPAC1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine
SMILESCSc1ccc(C(N)CCN2CCNCC2)cc1
InChIInChI=1S/C14H23N3S/c1-18-13-4-2-12(3-5-13)14(15)6-9-17-10-7-16-8-11-17/h2-5,14,16H,6-11,15H2,1H3
InChIKeyDCYBYKXHOHWOBF-UHFFFAOYSA-N
MW265.43 g/mol
LogP1.70
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine

1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine (PubChem CID 116939916) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine
PubChem CID116939916
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine
SMILESCSc1ccc(C(N)CCN2CCNCC2)cc1
InChIInChI=1S/C14H23N3S/c1-18-13-4-2-12(3-5-13)14(15)6-9-17-10-7-16-8-11-17/h2-5,14,16H,6-11,15H2,1H3
InChIKeyDCYBYKXHOHWOBF-UHFFFAOYSA-N
XLogP1.70
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzofuran-5-yl)-3-piperazin-1-ylpropan-1-amine
CID 116939919
2-methyl-1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 82264442
3-methylsulfanyl-1-(4-methylsulfanylphenyl)propan-1-amine
CID 116831551
1-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-amine
CID 116939924
(3R)-3-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 96846750
1-(5-bromothiophen-2-yl)-3-piperazin-1-ylpropan-1-amine
CID 116939903
(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727
3-piperazin-1-yl-1-(2,4,6-trimethylphenyl)propan-1-amine
CID 116939906
3-piperazin-1-yl-1-(1H-pyrrol-2-yl)propan-1-amine
CID 116939912
1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82074348
1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane;hydrochloride
CID 119906325
3-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-amine
CID 62643869

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine (CID 116939916) is 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine is CSc1ccc(C(N)CCN2CCNCC2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine?
The InChIKey is DCYBYKXHOHWOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-18-13-4-2-12(3-5-13)14(15)6-9-17-10-7-16-8-11-17/h2-5,14,16H,6-11,15H2,1H3.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine?
1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine has a molecular weight of 265.43 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-piperazin-1-ylpropan-1-amine is sourced from PubChem (CID 116939916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).