1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea

C17H18F3N5O2S — CID 24502778

IUPAC1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCc1cc(=O)c(C(=O)NNC(=S)NC(C)C)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2S/c1-9(2)21-16(28)23-22-15(27)14-13(26)8-10(3)25(24-14)12-7-5-4-6-11(12)17(18,19)20/h4-9H,1-3H3,(H,22,27)(H2,21,23,28)
InChIKeyZKQJKTHCSXTYMO-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.08
Rot. Bonds3

About 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea

1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea (PubChem CID 24502778) has the molecular formula C17H18F3N5O2S and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea
PubChem CID24502778
Molecular FormulaC17H18F3N5O2S
Molecular Weight413.43 g/mol
Exact Mass413.11
IUPAC Name1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCc1cc(=O)c(C(=O)NNC(=S)NC(C)C)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C17H18F3N5O2S/c1-9(2)21-16(28)23-22-15(27)14-13(26)8-10(3)25(24-14)12-7-5-4-6-11(12)17(18,19)20/h4-9H,1-3H3,(H,22,27)(H2,21,23,28)
InChIKeyZKQJKTHCSXTYMO-UHFFFAOYSA-N
XLogP2.08
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
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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Related Compounds

N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
6-methyl-4-oxo-N-[1-(oxolan-2-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 43067379
N-(3-aminobutyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119494839
N-(2-carbamoylphenyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 60606233
N'-[2-(4-chlorophenyl)acetyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbohydrazide
CID 46656815
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119585463
6-methyl-N-[2-(methylamino)ethyl]-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 119499946
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]propanoic acid
CID 119187422
N-(1-amino-4-methylpentan-2-yl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119585462
N-(2-aminoethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide;hydrochloride
CID 119382037
2-[2-[1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl]hydrazinyl]-2-oxo-N-propan-2-ylacetamide
CID 8532263
2-methyl-2-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]butanoic acid
CID 119198986

Frequently Asked Questions

What is the IUPAC name of 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea (CID 24502778) is 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea is Cc1cc(=O)c(C(=O)NNC(=S)NC(C)C)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The InChIKey is ZKQJKTHCSXTYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2S/c1-9(2)21-16(28)23-22-15(27)14-13(26)8-10(3)25(24-14)12-7-5-4-6-11(12)17(18,19)20/h4-9H,1-3H3,(H,22,27)(H2,21,23,28).
What are the key properties of 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea?
1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea has a molecular weight of 413.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carbonyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 24502778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).