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

C9H14ClN5S — CID 54584339

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C9H14ClN5S/c1-5(2)14-9(16)13-3-6-8(11)12-4-7(10)15-6/h4-5H,3H2,1-2H3,(H2,11,12)(H2,13,14,16)
InChIKeyUWXPNIJJKPJKRH-UHFFFAOYSA-N
MW259.77 g/mol
LogP1.08
Rot. Bonds3

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

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea (PubChem CID 54584339) has the molecular formula C9H14ClN5S and a molecular weight of 259.77 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea
PubChem CID54584339
Molecular FormulaC9H14ClN5S
Molecular Weight259.77 g/mol
Exact Mass259.07
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1nc(Cl)cnc1N
InChIInChI=1S/C9H14ClN5S/c1-5(2)14-9(16)13-3-6-8(11)12-4-7(10)15-6/h4-5H,3H2,1-2H3,(H2,11,12)(H2,13,14,16)
InChIKeyUWXPNIJJKPJKRH-UHFFFAOYSA-N
XLogP1.08
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.77
LogP ≤ 51.08
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-propan-2-ylthiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea (CID 54584339) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1nc(Cl)cnc1N.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea?
The InChIKey is UWXPNIJJKPJKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5S/c1-5(2)14-9(16)13-3-6-8(11)12-4-7(10)15-6/h4-5H,3H2,1-2H3,(H2,11,12)(H2,13,14,16).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-propan-2-ylthiourea has a molecular weight of 259.77 g/mol, XLogP of 1.08, 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-propan-2-ylthiourea is sourced from PubChem (CID 54584339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).