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

C11H12N6OS — CID 135629828

IUPAC1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea
SMILESCc1nnc(NNC(=S)Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-7-9(18)13-10(15-14-7)16-17-11(19)12-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,17,19)(H2,13,15,16,18)
InChIKeyYUTZQXPYMGKETM-UHFFFAOYSA-N
MW276.33 g/mol
LogP0.79
Rot. Bonds3

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

1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea (PubChem CID 135629828) has the molecular formula C11H12N6OS and a molecular weight of 276.33 g/mol. Its IUPAC name is 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea
PubChem CID135629828
Molecular FormulaC11H12N6OS
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea
SMILESCc1nnc(NNC(=S)Nc2ccccc2)[nH]c1=O
InChIInChI=1S/C11H12N6OS/c1-7-9(18)13-10(15-14-7)16-17-11(19)12-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,17,19)(H2,13,15,16,18)
InChIKeyYUTZQXPYMGKETM-UHFFFAOYSA-N
XLogP0.79
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_G(5)', 'substructure': 'N/A'}, {'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-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea (CID 135629828) is 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea is Cc1nnc(NNC(=S)Nc2ccccc2)[nH]c1=O.
What is the InChIKey of 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea?
The InChIKey is YUTZQXPYMGKETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-7-9(18)13-10(15-14-7)16-17-11(19)12-8-5-3-2-4-6-8/h2-6H,1H3,(H2,12,17,19)(H2,13,15,16,18).
What are the key properties of 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea?
1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea has a molecular weight of 276.33 g/mol, XLogP of 0.79, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 135629828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).