1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H19F3N2S — CID 100650624

IUPAC1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H19F3N2S/c1-3-16(13-6-4-12(2)5-7-13)23-17(24)22-15-10-8-14(9-11-15)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyOALLFXYSRYLNAN-MRXNPFEDSA-N
MW352.43 g/mol
LogP5.45
Rot. Bonds4

About 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100650624) has the molecular formula C18H19F3N2S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100650624
Molecular FormulaC18H19F3N2S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H19F3N2S/c1-3-16(13-6-4-12(2)5-7-13)23-17(24)22-15-10-8-14(9-11-15)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,24)/t16-/m1/s1
InChIKeyOALLFXYSRYLNAN-MRXNPFEDSA-N
XLogP5.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.43
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650729
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,4-dichlorophenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 27519171
1-(3,4-dichlorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 27519172
1-[(1S)-3-methyl-1-phenylbutyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100654333
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100650455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-[1-(4-methylphenoxy)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 133154764

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100650624) is 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC[C@@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(C)cc1.
What is the InChIKey of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OALLFXYSRYLNAN-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19F3N2S/c1-3-16(13-6-4-12(2)5-7-13)23-17(24)22-15-10-8-14(9-11-15)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,24)/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 352.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100650624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).