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

C13H15N5S — CID 54583389

IUPAC1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H15N5S/c1-9-7-15-12(14)11(17-9)8-16-13(19)18-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)(H2,16,18,19)
InChIKeyXMQQCNXNOUNOSK-UHFFFAOYSA-N
MW273.37 g/mol
LogP1.85
Rot. Bonds3

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

1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea (PubChem CID 54583389) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea
PubChem CID54583389
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C13H15N5S/c1-9-7-15-12(14)11(17-9)8-16-13(19)18-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)(H2,16,18,19)
InChIKeyXMQQCNXNOUNOSK-UHFFFAOYSA-N
XLogP1.85
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 51.85
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-methylpyrazin-2-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea (CID 54583389) is 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea is Cc1cnc(N)c(CNC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea?
The InChIKey is XMQQCNXNOUNOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5S/c1-9-7-15-12(14)11(17-9)8-16-13(19)18-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H2,14,15)(H2,16,18,19).
What are the key properties of 1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea?
1-[(3-amino-6-methylpyrazin-2-yl)methyl]-3-phenylthiourea has a molecular weight of 273.37 g/mol, XLogP of 1.85, 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-methylpyrazin-2-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 54583389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).