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

C11H14F3N5OS — CID 4775170

IUPAC1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C11H14F3N5OS/c1-6-4-8(11(12,13)14)18-19(6)5-9(20)16-17-10(21)15-7-2-3-7/h4,7H,2-3,5H2,1H3,(H,16,20)(H2,15,17,21)
InChIKeyXTYTUEWYIBMRQX-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.87
Rot. Bonds3

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

1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 4775170) has the molecular formula C11H14F3N5OS and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID4775170
Molecular FormulaC11H14F3N5OS
Molecular Weight321.33 g/mol
Exact Mass321.09
IUPAC Name1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C11H14F3N5OS/c1-6-4-8(11(12,13)14)18-19(6)5-9(20)16-17-10(21)15-7-2-3-7/h4,7H,2-3,5H2,1H3,(H,16,20)(H2,15,17,21)
InChIKeyXTYTUEWYIBMRQX-UHFFFAOYSA-N
XLogP0.87
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.87
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-Methylpropyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
CID 4765761
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
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
1-[[2-[3-(Difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 4775098
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-1-hydrazinecarbothioamide
CID 4777057

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 4775170) is 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is Cc1cc(C(F)(F)F)nn1CC(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is XTYTUEWYIBMRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N5OS/c1-6-4-8(11(12,13)14)18-19(6)5-9(20)16-17-10(21)15-7-2-3-7/h4,7H,2-3,5H2,1H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 321.33 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 4775170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).