1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile

C13H15Cl2N3S — CID 79085341

IUPAC1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3S/c14-10-1-2-12(15)13(7-10)19-6-5-18-4-3-17-9-11(18)8-16/h1-2,7,11,17H,3-6,9H2
InChIKeyULSOMVCXRXYNEK-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.88
Rot. Bonds4

About 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile

1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile (PubChem CID 79085341) has the molecular formula C13H15Cl2N3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
PubChem CID79085341
Molecular FormulaC13H15Cl2N3S
Molecular Weight316.26 g/mol
Exact Mass315.04
IUPAC Name1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CCSc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H15Cl2N3S/c14-10-1-2-12(15)13(7-10)19-6-5-18-4-3-17-9-11(18)8-16/h1-2,7,11,17H,3-6,9H2
InChIKeyULSOMVCXRXYNEK-UHFFFAOYSA-N
XLogP2.88
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methyl]piperazine-2-carbonitrile
CID 79085643
1-[3-(2,5-dichlorophenyl)sulfanylpropyl]piperazine;dihydrochloride
CID 131880724
5-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66207872
[(2S)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-2-yl]methanol
CID 78993195
[1-[2-(2,5-dichlorophenyl)sulfanylethyl]-4-methylpiperidin-2-yl]methanamine
CID 103441685
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methyl-2-piperazin-1-ylethanamine
CID 63266412
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-N-methylpyrrolidin-3-amine
CID 63301823
1-(2-cyclopropylethyl)piperazine-2-carbonitrile
CID 79085569
1-(3-phenoxypropyl)piperazine-2-carbonitrile
CID 79085976
1-[2-(4-fluorophenoxy)ethyl]piperazine-2-carbonitrile
CID 79085130
(3R)-1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-amine;hydrochloride
CID 119904978
1-[(2S)-2-hydroxypropyl]piperazine-2-carbonitrile
CID 106933588

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile (CID 79085341) is 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile is N#CC1CNCCN1CCSc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile?
The InChIKey is ULSOMVCXRXYNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3S/c14-10-1-2-12(15)13(7-10)19-6-5-18-4-3-17-9-11(18)8-16/h1-2,7,11,17H,3-6,9H2.
What are the key properties of 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile?
1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile has a molecular weight of 316.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorophenyl)sulfanylethyl]piperazine-2-carbonitrile is sourced from PubChem (CID 79085341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).