1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea

C13H16F3N7OS — CID 4777245

IUPAC1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)c2cc(C(F)(F)F)n(C)n2)c1C
InChIInChI=1S/C13H16F3N7OS/c1-4-23-7(2)9(6-17-23)18-12(25)20-19-11(24)8-5-10(13(14,15)16)22(3)21-8/h5-6H,4H2,1-3H3,(H,19,24)(H2,18,20,25)
InChIKeySEWOXDBGGUKFEB-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.60
Rot. Bonds3

About 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea

1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea (PubChem CID 4777245) has the molecular formula C13H16F3N7OS and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
PubChem CID4777245
Molecular FormulaC13H16F3N7OS
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
SMILESCCn1ncc(NC(=S)NNC(=O)c2cc(C(F)(F)F)n(C)n2)c1C
InChIInChI=1S/C13H16F3N7OS/c1-4-23-7(2)9(6-17-23)18-12(25)20-19-11(24)8-5-10(13(14,15)16)22(3)21-8/h5-6H,4H2,1-3H3,(H,19,24)(H2,18,20,25)
InChIKeySEWOXDBGGUKFEB-UHFFFAOYSA-N
XLogP1.60
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-Ethyl-3-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4085151
N-[5-(Aminocarbonyl)-1-methyl-1H-pyrazol-4-YL]-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768469
1-Ethyl-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4306818
N-(3-carbamoyl-1-methyl-1H-pyrazol-4-yl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768240
N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 4768439
N-cyclopropyl-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4770056
N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}hydrazinecarbothioamide
CID 4774714
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
2-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777138
2-{[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777190
2-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-N-(1-ethyl-5-methyl-1H-pyrazol-4-yl)hydrazinecarbothioamide
CID 4777348

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea (CID 4777245) is 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea is CCn1ncc(NC(=S)NNC(=O)c2cc(C(F)(F)F)n(C)n2)c1C.
What is the InChIKey of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
The InChIKey is SEWOXDBGGUKFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N7OS/c1-4-23-7(2)9(6-17-23)18-12(25)20-19-11(24)8-5-10(13(14,15)16)22(3)21-8/h5-6H,4H2,1-3H3,(H,19,24)(H2,18,20,25).
What are the key properties of 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea?
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea has a molecular weight of 375.38 g/mol, XLogP of 1.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea is sourced from PubChem (CID 4777245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).