1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H19F3N2O2S — CID 100751248

IUPAC1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2S/c1-12(11-25-16-9-4-3-8-15(16)24-2)22-17(26)23-14-7-5-6-13(10-14)18(19,20)21/h3-10,12H,11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
InChIKeyAOEOCVHZFFWTHO-LBPRGKRZSA-N
MW384.42 g/mol
LogP4.47
Rot. Bonds6

About 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 100751248) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID100751248
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O2S/c1-12(11-25-16-9-4-3-8-15(16)24-2)22-17(26)23-14-7-5-6-13(10-14)18(19,20)21/h3-10,12H,11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1
InChIKeyAOEOCVHZFFWTHO-LBPRGKRZSA-N
XLogP4.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(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-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-(3,4-dimethoxyphenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751257
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217145
1-(4-fluorophenyl)-3-[(2R)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751303
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100751806
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
1-[1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 133217120
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 100751024
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210844
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 100751248) is 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is AOEOCVHZFFWTHO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-12(11-25-16-9-4-3-8-15(16)24-2)22-17(26)23-14-7-5-6-13(10-14)18(19,20)21/h3-10,12H,11H2,1-2H3,(H2,22,23,26)/t12-/m0/s1.
What are the key properties of 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.42 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100751248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).