1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea

C11H11F5N2OS — CID 14774199

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)Oc1ccc(CNC(=S)NCC(F)(F)F)cc1
InChIInChI=1S/C11H11F5N2OS/c12-9(13)19-8-3-1-7(2-4-8)5-17-10(20)18-6-11(14,15)16/h1-4,9H,5-6H2,(H2,17,18,20)
InChIKeyVSGJXEZBFTUOMW-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.81
Rot. Bonds5

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 14774199) has the molecular formula C11H11F5N2OS and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID14774199
Molecular FormulaC11H11F5N2OS
Molecular Weight314.28 g/mol
Exact Mass314.05
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESFC(F)Oc1ccc(CNC(=S)NCC(F)(F)F)cc1
InChIInChI=1S/C11H11F5N2OS/c12-9(13)19-8-3-1-7(2-4-8)5-17-10(20)18-6-11(14,15)16/h1-4,9H,5-6H2,(H2,17,18,20)
InChIKeyVSGJXEZBFTUOMW-UHFFFAOYSA-N
XLogP2.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597
1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 24741150
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958
1-(3-chlorophenyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 3695859
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119271340
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119689663
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea (CID 14774199) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea is FC(F)Oc1ccc(CNC(=S)NCC(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is VSGJXEZBFTUOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5N2OS/c12-9(13)19-8-3-1-7(2-4-8)5-17-10(20)18-6-11(14,15)16/h1-4,9H,5-6H2,(H2,17,18,20).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 314.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 14774199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).