1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C12H18F3N5OS — CID 21157784

IUPAC1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NN(CC(C)C)C(N)=S
InChIInChI=1S/C12H18F3N5OS/c1-7(2)5-20(11(16)22)18-10(21)6-19-8(3)4-9(17-19)12(13,14)15/h4,7H,5-6H2,1-3H3,(H2,16,22)(H,18,21)
InChIKeyCZOMBFBGNVOPFG-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.44
Rot. Bonds4

About 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 21157784) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID21157784
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NN(CC(C)C)C(N)=S
InChIInChI=1S/C12H18F3N5OS/c1-7(2)5-20(11(16)22)18-10(21)6-19-8(3)4-9(17-19)12(13,14)15/h4,7H,5-6H2,1-3H3,(H2,16,22)(H,18,21)
InChIKeyCZOMBFBGNVOPFG-UHFFFAOYSA-N
XLogP1.44
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 21157784) is 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is Cc1cc(C(F)(F)F)nn1CC(=O)NN(CC(C)C)C(N)=S.
What is the InChIKey of 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is CZOMBFBGNVOPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-7(2)5-20(11(16)22)18-10(21)6-19-8(3)4-9(17-19)12(13,14)15/h4,7H,5-6H2,1-3H3,(H2,16,22)(H,18,21).
What are the key properties of 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 337.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 21157784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).