1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C15H16F3N5O2S — CID 998375

IUPAC1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C15H16F3N5O2S/c1-9-6-12(15(16,17)18)22-23(9)8-13(24)20-21-14(26)19-10-4-3-5-11(7-10)25-2/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyITEQLMDGFTWZFJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.24
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 998375) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID998375
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1
InChIInChI=1S/C15H16F3N5O2S/c1-9-6-12(15(16,17)18)22-23(9)8-13(24)20-21-14(26)19-10-4-3-5-11(7-10)25-2/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,21,26)
InChIKeyITEQLMDGFTWZFJ-UHFFFAOYSA-N
XLogP2.24
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 998658
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 3530177
2-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4142700
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(3-methoxyphenyl)hydrazinecarbothioamide
CID 4765844
2-(2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}propanoyl)-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 4766049
5-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-4-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 998957
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methoxyphenyl)hydrazinecarbothioamide
CID 999055
4-(3-methoxyphenyl)-5-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-4H-1,2,4-triazol-3-yl hydrosulfide
CID 1000467
N-(2,5-dimethoxyphenyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 753154
1-[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 8682525
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 844037
N-(3,4-dimethoxyphenyl)-2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 5099036

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 998375) is 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is COc1cccc(NC(=S)NNC(=O)Cn2nc(C(F)(F)F)cc2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is ITEQLMDGFTWZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2S/c1-9-6-12(15(16,17)18)22-23(9)8-13(24)20-21-14(26)19-10-4-3-5-11(7-10)25-2/h3-7H,8H2,1-2H3,(H,20,24)(H2,19,21,26).
What are the key properties of 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 387.39 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 998375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).