1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C14H19F3N6S — CID 19334242

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C
InChIInChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24)
InChIKeyZWGOYIORLILOND-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.63
Rot. Bonds5

About 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334242) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334242
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C
InChIInChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24)
InChIKeyZWGOYIORLILOND-UHFFFAOYSA-N
XLogP2.63
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(2,2,2-trifluoroethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 84592806
N-methyl-1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-amine;hydrochloride
CID 175091436
1-[[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-N-methylpyrazol-4-amine;hydrochloride
CID 175094977
N-methyl-1-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]pyrazol-4-amine;hydrochloride
CID 175095987
N-tert-butyl-2,2-bis(3,5-dimethylpyrazol-1-yl)ethanethioamide
CID 101418794
5-{[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]methyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 3461613
N-Ethyl-N'-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]propyl}thiourea
CID 4768482
1-methyl-3-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}thiourea
CID 4768568
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
4-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazole-3-thiol
CID 4777320

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334242) is 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1c(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is ZWGOYIORLILOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-9-7-12(14(15,16)17)21-23(9)6-4-5-18-13(24)20-11-8-19-22(3)10(11)2/h7-8H,4-6H2,1-3H3,(H2,18,20,24).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 360.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).