1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea

C10H11F3N2OS — CID 143565339

IUPAC1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-16-8-4-2-7(3-5-8)15-9(17)14-6-10(11,12)13/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyYLMVMBWBGUGZKD-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.54
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea

1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 143565339) has the molecular formula C10H11F3N2OS and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID143565339
Molecular FormulaC10H11F3N2OS
Molecular Weight264.27 g/mol
Exact Mass264.05
IUPAC Name1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea
SMILESCOc1ccc(NC(=S)NCC(F)(F)F)cc1
InChIInChI=1S/C10H11F3N2OS/c1-16-8-4-2-7(3-5-8)15-9(17)14-6-10(11,12)13/h2-5H,6H2,1H3,(H2,14,15,17)
InChIKeyYLMVMBWBGUGZKD-UHFFFAOYSA-N
XLogP2.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
CID 2423857
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 28585897
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylphenoxy)phenyl]thiourea
CID 18290006
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
N-(3,4-difluorophenyl)-2-[(4-methoxyphenyl)carbamothioylamino]acetamide
CID 8682019
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea (CID 143565339) is 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea is COc1ccc(NC(=S)NCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is YLMVMBWBGUGZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2OS/c1-16-8-4-2-7(3-5-8)15-9(17)14-6-10(11,12)13/h2-5H,6H2,1H3,(H2,14,15,17).
What are the key properties of 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea?
1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 264.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 143565339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).