1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

C12H11F3N4S — CID 970491

IUPAC1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCn1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H11F3N4S/c1-19-6-5-10(18-19)17-11(20)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H2,16,17,18,20)
InChIKeyLRYAUANLAFQTGU-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.25
Rot. Bonds2

About 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 970491) has the molecular formula C12H11F3N4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID970491
Molecular FormulaC12H11F3N4S
Molecular Weight300.31 g/mol
Exact Mass300.07
IUPAC Name1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCn1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H11F3N4S/c1-19-6-5-10(18-19)17-11(20)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H2,16,17,18,20)
InChIKeyLRYAUANLAFQTGU-UHFFFAOYSA-N
XLogP3.25
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 842675
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(1-methyl-1H-pyrazol-3-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 971096
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carboxamide
CID 1473148
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 3453919
N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 2818775
N-(3-Aminomethyl-phenyl)-pyrazole-1-carboxamidine
CID 10085485
3-(dimethylamino)-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-1-carbothioamide
CID 1473151
N-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 134429286
1-((4-(dimethylamino)phenyl)methyl)-1H-pyrazol-5-amine
CID 4962253
1-(4-(Trifluoromethyl)phenyl)-1H-pyrazol-5-amine
CID 12763784
1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine
CID 13626946

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 970491) is 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cn1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LRYAUANLAFQTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4S/c1-19-6-5-10(18-19)17-11(20)16-9-4-2-3-8(7-9)12(13,14)15/h2-7H,1H3,(H2,16,17,18,20).
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 300.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 970491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).