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

C13H14ClN5S — CID 54581391

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea
SMILESNc1ncc(Cl)nc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C13H14ClN5S/c14-11-8-16-12(15)10(19-11)7-18-13(20)17-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16)(H2,17,18,20)
InChIKeyNGFSGOBJMHYALD-UHFFFAOYSA-N
MW307.81 g/mol
LogP1.88
Rot. Bonds4

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

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea (PubChem CID 54581391) has the molecular formula C13H14ClN5S and a molecular weight of 307.81 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea
PubChem CID54581391
Molecular FormulaC13H14ClN5S
Molecular Weight307.81 g/mol
Exact Mass307.07
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea
SMILESNc1ncc(Cl)nc1CNC(=S)NCc1ccccc1
InChIInChI=1S/C13H14ClN5S/c14-11-8-16-12(15)10(19-11)7-18-13(20)17-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16)(H2,17,18,20)
InChIKeyNGFSGOBJMHYALD-UHFFFAOYSA-N
XLogP1.88
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.81
LogP ≤ 51.88
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-benzylthiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea (CID 54581391) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea is Nc1ncc(Cl)nc1CNC(=S)NCc1ccccc1.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea?
The InChIKey is NGFSGOBJMHYALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5S/c14-11-8-16-12(15)10(19-11)7-18-13(20)17-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16)(H2,17,18,20).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-benzylthiourea has a molecular weight of 307.81 g/mol, XLogP of 1.88, 4 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-benzylthiourea is sourced from PubChem (CID 54581391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).