1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea

C11H12IN5OS — CID 141494864

IUPAC1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
SMILESCC1=NNC(=O)N(NC(=S)Nc2ccc(I)cc2)C1
InChIInChI=1S/C11H12IN5OS/c1-7-6-17(11(18)15-14-7)16-10(19)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,15,18)(H2,13,16,19)
InChIKeyJJMHIFPJVOXOFB-UHFFFAOYSA-N
MW389.22 g/mol
LogP1.89
Rot. Bonds2

About 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea

1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea (PubChem CID 141494864) has the molecular formula C11H12IN5OS and a molecular weight of 389.22 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
PubChem CID141494864
Molecular FormulaC11H12IN5OS
Molecular Weight389.22 g/mol
Exact Mass388.98
IUPAC Name1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
SMILESCC1=NNC(=O)N(NC(=S)Nc2ccc(I)cc2)C1
InChIInChI=1S/C11H12IN5OS/c1-7-6-17(11(18)15-14-7)16-10(19)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,15,18)(H2,13,16,19)
InChIKeyJJMHIFPJVOXOFB-UHFFFAOYSA-N
XLogP1.89
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The IUPAC name of 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea (CID 141494864) is 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea.
What is the SMILES notation for 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The canonical SMILES for 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea is CC1=NNC(=O)N(NC(=S)Nc2ccc(I)cc2)C1.
What is the InChIKey of 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The InChIKey is JJMHIFPJVOXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5OS/c1-7-6-17(11(18)15-14-7)16-10(19)13-9-4-2-8(12)3-5-9/h2-5H,6H2,1H3,(H,15,18)(H2,13,16,19).
What are the key properties of 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea has a molecular weight of 389.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea is sourced from PubChem (CID 141494864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).