1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea

C18H18F3N3O4S — CID 1297891

IUPAC1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H18F3N3O4S/c1-26-14-7-6-12(9-15(14)27-2)22-17(29)24-23-16(25)10-28-13-5-3-4-11(8-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29)
InChIKeyBUHNALMDFOCZSK-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.12
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea

1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea (PubChem CID 1297891) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
PubChem CID1297891
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H18F3N3O4S/c1-26-14-7-6-12(9-15(14)27-2)22-17(29)24-23-16(25)10-28-13-5-3-4-11(8-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29)
InChIKeyBUHNALMDFOCZSK-UHFFFAOYSA-N
XLogP3.12
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.12
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-tert-butylphenoxy)-N-(3,4-dimethoxyphenyl)acetamide
CID 112977639
N-(5-acetamido-2-methoxyphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 16564447
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenoxy)acetamide
CID 2711600
2-[3-(trifluoromethyl)phenoxy]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 100757803
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 5090214
3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]benzamide
CID 18084407
1-(4-fluorophenyl)-3-[[2-(3-methylphenoxy)acetyl]amino]thiourea
CID 968340
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579
1-(3,4-dimethoxyphenyl)-3-[[2-(4-ethoxyphenyl)acetyl]amino]thiourea
CID 2206292
N-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 34280640
1-[3-(trifluoromethyl)phenoxy]propan-2-one
CID 14574936
2-(4-iodophenoxy)-N'-[2-[3-(trifluoromethyl)phenoxy]acetyl]acetohydrazide
CID 4844211

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea (CID 1297891) is 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea is COc1ccc(NC(=S)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
The InChIKey is BUHNALMDFOCZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-26-14-7-6-12(9-15(14)27-2)22-17(29)24-23-16(25)10-28-13-5-3-4-11(8-13)18(19,20)21/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea?
1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea has a molecular weight of 429.42 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]thiourea is sourced from PubChem (CID 1297891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).