N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine

C13H21N3S — CID 55248518

IUPACN-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine
SMILESc1cnc(SCCCNC2CCCCC2)cn1
InChIInChI=1S/C13H21N3S/c1-2-5-12(6-3-1)15-7-4-10-17-13-11-14-8-9-16-13/h8-9,11-12,15H,1-7,10H2
InChIKeyBUTGLSHKWTWHSI-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.88
Rot. Bonds6

About N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine

N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine (PubChem CID 55248518) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine.

Molecular Properties

Compound NameN-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine
PubChem CID55248518
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC NameN-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine
SMILESc1cnc(SCCCNC2CCCCC2)cn1
InChIInChI=1S/C13H21N3S/c1-2-5-12(6-3-1)15-7-4-10-17-13-11-14-8-9-16-13/h8-9,11-12,15H,1-7,10H2
InChIKeyBUTGLSHKWTWHSI-UHFFFAOYSA-N
XLogP2.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine?
The IUPAC name of N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine (CID 55248518) is N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine.
What is the SMILES notation for N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine?
The canonical SMILES for N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine is c1cnc(SCCCNC2CCCCC2)cn1.
What is the InChIKey of N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine?
The InChIKey is BUTGLSHKWTWHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-2-5-12(6-3-1)15-7-4-10-17-13-11-14-8-9-16-13/h8-9,11-12,15H,1-7,10H2.
What are the key properties of N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine?
N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine has a molecular weight of 251.40 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrazin-2-ylsulfanylpropyl)cyclohexanamine is sourced from PubChem (CID 55248518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).