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

C12H18F3N5OS — CID 4765761

IUPAC1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C
InChIInChI=1S/C12H18F3N5OS/c1-7(2)5-16-11(22)18-17-10(21)6-20-8(3)4-9(19-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyAYIGQELYMYXZRR-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.36
Rot. Bonds4

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

1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 4765761) has the molecular formula C12H18F3N5OS and a molecular weight of 337.37 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID4765761
Molecular FormulaC12H18F3N5OS
Molecular Weight337.37 g/mol
Exact Mass337.12
IUPAC Name1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C
InChIInChI=1S/C12H18F3N5OS/c1-7(2)5-16-11(22)18-17-10(21)6-20-8(3)4-9(19-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyAYIGQELYMYXZRR-UHFFFAOYSA-N
XLogP1.36
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.36
H-Bond Donors ≤ 53
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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Related Compounds

2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-ethylhydrazinecarbothioamide
CID 4290547
1-[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]amino]-3-ethylurea
CID 13224097
1-[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]amino]-3-propylurea
CID 13224098
1-Butyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea
CID 13224099
1-Cyclohexyl-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]urea
CID 13224100
N-(4-methyl-1-piperazinyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 847249
2-(carbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 125172003
2-(dimethylcarbamoylamino)-N-[(2S)-2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]acetamide
CID 125525100
1-Ethyl-3-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4085151
1-Ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4306818
N-cyclopropyl-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4770056
N-cyclopropyl-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}hydrazinecarbothioamide
CID 4775080

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 4765761) is 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NCC(C)C.
What is the InChIKey of 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is AYIGQELYMYXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5OS/c1-7(2)5-16-11(22)18-17-10(21)6-20-8(3)4-9(19-20)12(13,14)15/h4,7H,5-6H2,1-3H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 337.37 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 4765761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).