1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea

C22H18N6S — CID 22307832

IUPAC1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea
SMILESNC(=S)N(Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H18N6S/c23-21(29)28(18-14-8-3-9-15-18)27-22-24-19(16-10-4-1-5-11-16)20(25-26-22)17-12-6-2-7-13-17/h1-15H,(H2,23,29)(H,24,26,27)
InChIKeyOTMPHJYWDJTKLW-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.28
Rot. Bonds5

About 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea

1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea (PubChem CID 22307832) has the molecular formula C22H18N6S and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea.

Molecular Properties

Compound Name1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea
PubChem CID22307832
Molecular FormulaC22H18N6S
Molecular Weight398.50 g/mol
Exact Mass398.13
IUPAC Name1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea
SMILESNC(=S)N(Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C22H18N6S/c23-21(29)28(18-14-8-3-9-15-18)27-22-24-19(16-10-4-1-5-11-16)20(25-26-22)17-12-6-2-7-13-17/h1-15H,(H2,23,29)(H,24,26,27)
InChIKeyOTMPHJYWDJTKLW-UHFFFAOYSA-N
XLogP4.28
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea?
The IUPAC name of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea (CID 22307832) is 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea.
What is the SMILES notation for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea?
The canonical SMILES for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea is NC(=S)N(Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1.
What is the InChIKey of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea?
The InChIKey is OTMPHJYWDJTKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6S/c23-21(29)28(18-14-8-3-9-15-18)27-22-24-19(16-10-4-1-5-11-16)20(25-26-22)17-12-6-2-7-13-17/h1-15H,(H2,23,29)(H,24,26,27).
What are the key properties of 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea?
1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea has a molecular weight of 398.50 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,6-diphenyl-1,2,4-triazin-3-yl)amino]-1-phenylthiourea is sourced from PubChem (CID 22307832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).