1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C14H17F3N4OS — CID 19334189

IUPAC1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C14H17F3N4OS/c1-10-8-12(14(15,16)17)20-21(10)6-3-5-18-13(23)19-9-11-4-2-7-22-11/h2,4,7-8H,3,5-6,9H2,1H3,(H2,18,19,23)
InChIKeyWLWUQFOFINRPJH-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.86
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334189) has the molecular formula C14H17F3N4OS and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334189
Molecular FormulaC14H17F3N4OS
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Name1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1
InChIInChI=1S/C14H17F3N4OS/c1-10-8-12(14(15,16)17)20-21(10)6-3-5-18-13(23)19-9-11-4-2-7-22-11/h2,4,7-8H,3,5-6,9H2,1H3,(H2,18,19,23)
InChIKeyWLWUQFOFINRPJH-UHFFFAOYSA-N
XLogP2.86
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]furan-2-carboxamide
CID 6499777
n-(3-(3,5-Dimethyl-1h-pyrazol-1-yl)propyl)furan-2-carboxamide
CID 19293679
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(((2-furanylmethyl)amino)thioxomethyl)hydrazide
CID 842829
5-(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 997053
3-(4-chloro-2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 3556417
3-(2,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 5069474
N-(furan-2-ylmethyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 742286
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 1100801
2-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(2-furylmethyl)hydrazinecarbothioamide
CID 9549680
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2-furylmethyl)acetamide
CID 2871628
3-(4-chloro-1,5-dimethylpyrazol-3-yl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 752864
5-(1,5-dimethyl-1H-pyrazol-3-yl)-4-(2-furylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4181893

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334189) is 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1cc(C(F)(F)F)nn1CCCNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is WLWUQFOFINRPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4OS/c1-10-8-12(14(15,16)17)20-21(10)6-3-5-18-13(23)19-9-11-4-2-7-22-11/h2,4,7-8H,3,5-6,9H2,1H3,(H2,18,19,23).
What are the key properties of 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 346.38 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).