1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

C12H15F3N2OS — CID 115570489

IUPAC1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2OS/c1-8(7-18-2)16-11(19)17-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,19)
InChIKeyVYSRTWHXIZMLKH-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.03
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea

1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 115570489) has the molecular formula C12H15F3N2OS and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID115570489
Molecular FormulaC12H15F3N2OS
Molecular Weight292.33 g/mol
Exact Mass292.09
IUPAC Name1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3N2OS/c1-8(7-18-2)16-11(19)17-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,19)
InChIKeyVYSRTWHXIZMLKH-UHFFFAOYSA-N
XLogP3.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-methoxypropan-2-yl)-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-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
CID 116507292
N-(1-methoxypropan-2-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 84603980
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115609918
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea (CID 115570489) is 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is COCC(C)NC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is VYSRTWHXIZMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2OS/c1-8(7-18-2)16-11(19)17-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 292.33 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 115570489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).