4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol

C8H10ClN3S — CID 170478098

IUPAC4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol
SMILESNc1nc(Cl)cnc1C=CCCS
InChIInChI=1S/C8H10ClN3S/c9-7-5-11-6(8(10)12-7)3-1-2-4-13/h1,3,5,13H,2,4H2,(H2,10,12)
InChIKeyJMFHRMRPAUIMSR-UHFFFAOYSA-N
MW215.71 g/mol
LogP2.05
Rot. Bonds3

About 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol

4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol (PubChem CID 170478098) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol
PubChem CID170478098
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol
SMILESNc1nc(Cl)cnc1C=CCCS
InChIInChI=1S/C8H10ClN3S/c9-7-5-11-6(8(10)12-7)3-1-2-4-13/h1,3,5,13H,2,4H2,(H2,10,12)
InChIKeyJMFHRMRPAUIMSR-UHFFFAOYSA-N
XLogP2.05
TPSA51.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-azidoprop-1-enyl)-6-chloropyrazin-2-amine
CID 169461550
5-chloro-3-(4-chlorobut-1-enyl)pyrazin-2-amine
CID 170498933
S-[3-(3-amino-5-chloropyrazin-2-yl)prop-2-enyl] ethanethioate
CID 169456984
4-(6-chloro-3-pyridinyl)but-3-ene-1-thiol
CID 170477762
4-(5-amino-3-chloropyrazin-2-yl)but-3-en-1-ol
CID 170476337
3-(3-azidoprop-1-enyl)-5-chloropyrazin-2-amine
CID 169461551
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-chloropyrazin-2-amine
CID 170806128
(3-amino-5-chloropyrazin-2-yl)methyl formate
CID 174712769
2-chloro-5-(4-chlorobut-1-enyl)pyrimidin-4-amine
CID 170498928
4-(3-amino-1H-pyrazol-5-yl)but-3-ene-1-thiol
CID 170477711
6-chloro-3-(trifluoromethyl)pyrazin-2-amine
CID 134818825
5-chloro-3-methylpyrazin-2-amine
CID 53424289

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol (CID 170478098) is 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol is Nc1nc(Cl)cnc1C=CCCS.
What is the InChIKey of 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol?
The InChIKey is JMFHRMRPAUIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c9-7-5-11-6(8(10)12-7)3-1-2-4-13/h1,3,5,13H,2,4H2,(H2,10,12).
What are the key properties of 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol?
4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol has a molecular weight of 215.71 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-chloropyrazin-2-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170478098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).