1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea

C8H12ClN5S — CID 54581389

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C8H12ClN5S/c1-2-11-8(15)13-3-5-7(10)12-4-6(9)14-5/h4H,2-3H2,1H3,(H2,10,12)(H2,11,13,15)
InChIKeyKIONMZPJMGJNGE-UHFFFAOYSA-N
MW245.74 g/mol
LogP0.70
Rot. Bonds3

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea (PubChem CID 54581389) has the molecular formula C8H12ClN5S and a molecular weight of 245.74 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea
PubChem CID54581389
Molecular FormulaC8H12ClN5S
Molecular Weight245.74 g/mol
Exact Mass245.05
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C8H12ClN5S/c1-2-11-8(15)13-3-5-7(10)12-4-6(9)14-5/h4H,2-3H2,1H3,(H2,10,12)(H2,11,13,15)
InChIKeyKIONMZPJMGJNGE-UHFFFAOYSA-N
XLogP0.70
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.74
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea (CID 54581389) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea is CCNC(=S)NCc1nc(Cl)cnc1N.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea?
The InChIKey is KIONMZPJMGJNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5S/c1-2-11-8(15)13-3-5-7(10)12-4-6(9)14-5/h4H,2-3H2,1H3,(H2,10,12)(H2,11,13,15).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea has a molecular weight of 245.74 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-ethylthiourea is sourced from PubChem (CID 54581389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).