1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

C15H16F3N5O2S — CID 9478874

IUPAC1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H16F3N5O2S/c1-25-11-4-2-10(3-5-11)8-19-14(26)21-20-13(24)9-23-7-6-12(22-23)15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)(H2,19,21,26)
InChIKeyYKQOHOJOJVAOKJ-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.61
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (PubChem CID 9478874) has the molecular formula C15H16F3N5O2S and a molecular weight of 387.39 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
PubChem CID9478874
Molecular FormulaC15H16F3N5O2S
Molecular Weight387.39 g/mol
Exact Mass387.10
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)Cn2ccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C15H16F3N5O2S/c1-25-11-4-2-10(3-5-11)8-19-14(26)21-20-13(24)9-23-7-6-12(22-23)15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)(H2,19,21,26)
InChIKeyYKQOHOJOJVAOKJ-UHFFFAOYSA-N
XLogP1.61
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.61
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

N'-[1-(4-methoxyphenyl)ethenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetohydrazide
CID 2351774
1-[(4-methoxyphenyl)methyl]-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]thiourea
CID 9479013
1-[[2-(2-methoxyphenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8654807
N-[(3-fluoro-4-methylphenyl)methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 34486049
1-[(4-methoxyphenyl)methyl]-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]thiourea
CID 8677198
2-methoxy-N-[3-oxo-3-[2-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinyl]propyl]benzamide
CID 24979775
1-[(4-methoxyphenyl)methyl]-3-[[2-(2,3,4-trimethoxyphenyl)acetyl]amino]thiourea
CID 9086023
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 37425808
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
N-(2-methylpropyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19530800
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]acetate
CID 60812044
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea (CID 9478874) is 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is COc1ccc(CNC(=S)NNC(=O)Cn2ccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
The InChIKey is YKQOHOJOJVAOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O2S/c1-25-11-4-2-10(3-5-11)8-19-14(26)21-20-13(24)9-23-7-6-12(22-23)15(16,17)18/h2-7H,8-9H2,1H3,(H,20,24)(H2,19,21,26).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea has a molecular weight of 387.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 9478874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).