1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea

C12H16F3N5OS — CID 4775080

IUPAC1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C12H16F3N5OS/c1-7-6-9(12(13,14)15)19-20(7)5-4-10(21)17-18-11(22)16-8-2-3-8/h6,8H,2-5H2,1H3,(H,17,21)(H2,16,18,22)
InChIKeySVIXLBVHVZFNAG-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.26
Rot. Bonds4

About 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea

1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea (PubChem CID 4775080) has the molecular formula C12H16F3N5OS and a molecular weight of 335.36 g/mol. Its IUPAC name is 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
PubChem CID4775080
Molecular FormulaC12H16F3N5OS
Molecular Weight335.36 g/mol
Exact Mass335.10
IUPAC Name1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCC(=O)NNC(=S)NC1CC1
InChIInChI=1S/C12H16F3N5OS/c1-7-6-9(12(13,14)15)19-20(7)5-4-10(21)17-18-11(22)16-8-2-3-8/h6,8H,2-5H2,1H3,(H,17,21)(H2,16,18,22)
InChIKeySVIXLBVHVZFNAG-UHFFFAOYSA-N
XLogP1.26
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.26
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
N-cyclopropyl-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4770056
N-cyclopropyl-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 4775170
N-(1-Ethyl-5-methyl-1H-pyrazol-4-YL)-2-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propanoyl}-1-hydrazinecarbothioamide
CID 4777356
(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7017190
3-(5-Methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanehydrazide
CID 7018487
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026089
2-methyl-3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanehydrazide
CID 17024607
1-Cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 20174794
1-(2-Methylpropyl)-1-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
CID 21157784
1-Cyclopropyl-3-[3-(3-methylpyrazol-1-yl)propanoylamino]thiourea
CID 4774882

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea (CID 4775080) is 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea is Cc1cc(C(F)(F)F)nn1CCC(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
The InChIKey is SVIXLBVHVZFNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5OS/c1-7-6-9(12(13,14)15)19-20(7)5-4-10(21)17-18-11(22)16-8-2-3-8/h6,8H,2-5H2,1H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea?
1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea has a molecular weight of 335.36 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiourea is sourced from PubChem (CID 4775080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).