1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C19H21F3N2O2S — CID 100667421

IUPAC1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C19H21F3N2O2S/c1-3-25-16-10-5-13(11-17(16)26-4-2)12-23-18(27)24-15-8-6-14(7-9-15)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H2,23,24,27)
InChIKeyNMKVNCCJRJZMQD-UHFFFAOYSA-N
MW398.45 g/mol
LogP4.99
Rot. Bonds7

About 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100667421) has the molecular formula C19H21F3N2O2S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100667421
Molecular FormulaC19H21F3N2O2S
Molecular Weight398.45 g/mol
Exact Mass398.13
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1OCC
InChIInChI=1S/C19H21F3N2O2S/c1-3-25-16-10-5-13(11-17(16)26-4-2)12-23-18(27)24-15-8-6-14(7-9-15)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H2,23,24,27)
InChIKeyNMKVNCCJRJZMQD-UHFFFAOYSA-N
XLogP4.99
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]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-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 108529772
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
methyl 4-[[4-(trifluoromethyl)phenyl]methylcarbamothioylamino]benzoate
CID 23642037
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100748204
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100667421) is 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CCOc1ccc(CNC(=S)Nc2ccc(C(F)(F)F)cc2)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is NMKVNCCJRJZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2S/c1-3-25-16-10-5-13(11-17(16)26-4-2)12-23-18(27)24-15-8-6-14(7-9-15)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 398.45 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100667421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).