3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine

C13H14ClN3OS — CID 106678769

IUPAC3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
SMILESNc1nccnc1SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c14-10-2-4-11(5-3-10)18-8-1-9-19-13-12(15)16-6-7-17-13/h2-7H,1,8-9H2,(H2,15,16)
InChIKeyJXBBTGHKLSCBCA-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.27
Rot. Bonds6

About 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine

3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine (PubChem CID 106678769) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
PubChem CID106678769
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
SMILESNc1nccnc1SCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3OS/c14-10-2-4-11(5-3-10)18-8-1-9-19-13-12(15)16-6-7-17-13/h2-7H,1,8-9H2,(H2,15,16)
InChIKeyJXBBTGHKLSCBCA-UHFFFAOYSA-N
XLogP3.27
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-aminopropylsulfanyl)pyrazin-2-amine
CID 106678432
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
3-[4-(4-chlorophenoxy)butoxy]pyridin-2-amine
CID 82055961
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
4-amino-2-[3-(4-chlorophenoxy)propylsulfanyl]-1H-pyrimidin-6-one
CID 135547380
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
4-chloro-2-[3-(4-fluorophenoxy)propylsulfanyl]aniline
CID 79528813
5-[3-(4-chlorophenoxy)propylsulfanyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 24501218

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine?
The IUPAC name of 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine (CID 106678769) is 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine is Nc1nccnc1SCCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine?
The InChIKey is JXBBTGHKLSCBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c14-10-2-4-11(5-3-10)18-8-1-9-19-13-12(15)16-6-7-17-13/h2-7H,1,8-9H2,(H2,15,16).
What are the key properties of 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine?
3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine has a molecular weight of 295.80 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine is sourced from PubChem (CID 106678769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).