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

C17H17F3N2OS — CID 133217068

IUPAC1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(COc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-12(11-23-15-8-3-2-4-9-15)21-16(24)22-14-7-5-6-13(10-14)17(18,19)20/h2-10,12H,11H2,1H3,(H2,21,22,24)
InChIKeyAQPVKDVXCUWKIT-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.46
Rot. Bonds5

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

1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 133217068) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID133217068
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC Name1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCC(COc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F3N2OS/c1-12(11-23-15-8-3-2-4-9-15)21-16(24)22-14-7-5-6-13(10-14)17(18,19)20/h2-10,12H,11H2,1H3,(H2,21,22,24)
InChIKeyAQPVKDVXCUWKIT-UHFFFAOYSA-N
XLogP4.46
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-[(1R)-3-methyl-1-phenylbutyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100653824
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956
1-(3-ethoxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154922

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 133217068) is 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is CC(COc1ccccc1)NC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is AQPVKDVXCUWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c1-12(11-23-15-8-3-2-4-9-15)21-16(24)22-14-7-5-6-13(10-14)17(18,19)20/h2-10,12H,11H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 354.40 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 133217068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).