1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea

C17H17F3N2O3S — CID 17312818

IUPAC1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C17H17F3N2O3S/c1-23-13-8-12(9-14(24-2)15(13)25-3)22-16(26)21-11-6-4-10(5-7-11)17(18,19)20/h4-9H,1-3H3,(H2,21,22,26)
InChIKeyZDRAXIXOTLYEDA-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea

1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea (PubChem CID 17312818) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
PubChem CID17312818
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC
InChIInChI=1S/C17H17F3N2O3S/c1-23-13-8-12(9-14(24-2)15(13)25-3)22-16(26)21-11-6-4-10(5-7-11)17(18,19)20/h4-9H,1-3H3,(H2,21,22,26)
InChIKeyZDRAXIXOTLYEDA-UHFFFAOYSA-N
XLogP4.54
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
3-[4-(trifluoromethyl)anilino]-N-(3,4,5-trimethoxyphenyl)propanamide
CID 109040860
1-(4-ethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 2210976
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-(3,4-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678008
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678005
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
3,4,5-trimethoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 26682580
2-[4-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 29176493
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 67839956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea (CID 17312818) is 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea is COc1cc(NC(=S)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
The InChIKey is ZDRAXIXOTLYEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-23-13-8-12(9-14(24-2)15(13)25-3)22-16(26)21-11-6-4-10(5-7-11)17(18,19)20/h4-9H,1-3H3,(H2,21,22,26).
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea?
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea has a molecular weight of 386.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea is sourced from PubChem (CID 17312818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).