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

C15H19N5S — CID 54585309

IUPAC1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C15H19N5S/c1-2-6-12-9-17-14(16)13(19-12)10-18-15(21)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H2,16,17)(H2,18,20,21)
InChIKeyNMTJJQDRWWVJTO-UHFFFAOYSA-N
MW301.42 g/mol
LogP2.50
Rot. Bonds5

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

1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea (PubChem CID 54585309) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea
PubChem CID54585309
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea
SMILESCCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1
InChIInChI=1S/C15H19N5S/c1-2-6-12-9-17-14(16)13(19-12)10-18-15(21)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H2,16,17)(H2,18,20,21)
InChIKeyNMTJJQDRWWVJTO-UHFFFAOYSA-N
XLogP2.50
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.50
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-propylpyrazin-2-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea (CID 54585309) is 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea is CCCc1cnc(N)c(CNC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea?
The InChIKey is NMTJJQDRWWVJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5S/c1-2-6-12-9-17-14(16)13(19-12)10-18-15(21)20-11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3,(H2,16,17)(H2,18,20,21).
What are the key properties of 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea?
1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea has a molecular weight of 301.42 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-propylpyrazin-2-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 54585309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).