1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea

C13H17N5OS — CID 174871232

IUPAC1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea
SMILESCC1=NNC(C=O)N(NC(=S)Nc2ccccc2C)C1
InChIInChI=1S/C13H17N5OS/c1-9-5-3-4-6-11(9)14-13(20)17-18-7-10(2)15-16-12(18)8-19/h3-6,8,12,16H,7H2,1-2H3,(H2,14,17,20)
InChIKeyAMROELCVHGFPLL-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.00
Rot. Bonds3

About 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea

1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea (PubChem CID 174871232) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea
PubChem CID174871232
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea
SMILESCC1=NNC(C=O)N(NC(=S)Nc2ccccc2C)C1
InChIInChI=1S/C13H17N5OS/c1-9-5-3-4-6-11(9)14-13(20)17-18-7-10(2)15-16-12(18)8-19/h3-6,8,12,16H,7H2,1-2H3,(H2,14,17,20)
InChIKeyAMROELCVHGFPLL-UHFFFAOYSA-N
XLogP1.00
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(2-methylphenyl)thiourea
CID 42993074
6-methyl-4-(2-methylanilino)-2,5-dihydro-1,2,4-triazin-3-one
CID 138651790
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
N-[(2-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 797213
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-(2-methylphenyl)thiourea
CID 27525387
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
CID 17264839
tert-butyl 4-[(2-methylphenyl)carbamothioylamino]piperazine-1-carboxylate
CID 53273933
1-[(2S)-2-(1H-indol-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-3-(2-methylphenyl)thiourea
CID 1274730

Frequently Asked Questions

What is the IUPAC name of 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea (CID 174871232) is 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea is CC1=NNC(C=O)N(NC(=S)Nc2ccccc2C)C1.
What is the InChIKey of 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is AMROELCVHGFPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-9-5-3-4-6-11(9)14-13(20)17-18-7-10(2)15-16-12(18)8-19/h3-6,8,12,16H,7H2,1-2H3,(H2,14,17,20).
What are the key properties of 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea?
1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 291.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-formyl-6-methyl-3,5-dihydro-2H-1,2,4-triazin-4-yl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 174871232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).