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

C12H12ClN5S — CID 54580390

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C12H12ClN5S/c13-10-7-15-11(14)9(18-10)6-16-12(19)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15)(H2,16,17,19)
InChIKeyVVKMRLPJXUGJLD-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.20
Rot. Bonds3

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

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea (PubChem CID 54580390) has the molecular formula C12H12ClN5S and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea
PubChem CID54580390
Molecular FormulaC12H12ClN5S
Molecular Weight293.78 g/mol
Exact Mass293.05
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C12H12ClN5S/c13-10-7-15-11(14)9(18-10)6-16-12(19)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15)(H2,16,17,19)
InChIKeyVVKMRLPJXUGJLD-UHFFFAOYSA-N
XLogP2.20
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.20
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-phenylthiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea (CID 54580390) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea is Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea?
The InChIKey is VVKMRLPJXUGJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5S/c13-10-7-15-11(14)9(18-10)6-16-12(19)17-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15)(H2,16,17,19).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-phenylthiourea has a molecular weight of 293.78 g/mol, XLogP of 2.20, 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-phenylthiourea is sourced from PubChem (CID 54580390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).