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

C12H15N5O2S — CID 141494861

IUPAC1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NN2CC(C)=NNC2=O)cc1
InChIInChI=1S/C12H15N5O2S/c1-8-7-17(12(18)15-14-8)16-11(20)13-9-3-5-10(19-2)6-4-9/h3-6H,7H2,1-2H3,(H,15,18)(H2,13,16,20)
InChIKeyRGKKFQNZNWZYME-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.30
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea (PubChem CID 141494861) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
PubChem CID141494861
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NN2CC(C)=NNC2=O)cc1
InChIInChI=1S/C12H15N5O2S/c1-8-7-17(12(18)15-14-8)16-11(20)13-9-3-5-10(19-2)6-4-9/h3-6H,7H2,1-2H3,(H,15,18)(H2,13,16,20)
InChIKeyRGKKFQNZNWZYME-UHFFFAOYSA-N
XLogP1.30
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
CID 141494846
1-(4-iodophenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)urea
CID 141494834
1-(4-methoxyphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
CID 8683796
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
N-[4-[[(4-methoxyphenyl)carbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2204943
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]formamide
CID 21427843
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(4S)-4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]thiourea
CID 51559695
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
N-(4-methoxyphenyl)-2-oxopropanethioamide
CID 15191748

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea (CID 141494861) is 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea is COc1ccc(NC(=S)NN2CC(C)=NNC2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
The InChIKey is RGKKFQNZNWZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-7-17(12(18)15-14-8)16-11(20)13-9-3-5-10(19-2)6-4-9/h3-6H,7H2,1-2H3,(H,15,18)(H2,13,16,20).
What are the key properties of 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea?
1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea has a molecular weight of 293.35 g/mol, XLogP of 1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)thiourea is sourced from PubChem (CID 141494861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).