1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H19F3N2OS — CID 100652435

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H19F3N2OS/c1-3-16(12-4-10-15(24-2)11-5-12)23-17(25)22-14-8-6-13(7-9-14)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyCFHVTKGMJOORIA-INIZCTEOSA-N
MW368.42 g/mol
LogP5.15
Rot. Bonds5

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100652435) has the molecular formula C18H19F3N2OS and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100652435
Molecular FormulaC18H19F3N2OS
Molecular Weight368.42 g/mol
Exact Mass368.12
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1
InChIInChI=1S/C18H19F3N2OS/c1-3-16(12-4-10-15(24-2)11-5-12)23-17(25)22-14-8-6-13(7-9-14)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,25)/t16-/m0/s1
InChIKeyCFHVTKGMJOORIA-INIZCTEOSA-N
XLogP5.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.42
LogP ≤ 55.15
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-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651983
1-(4-bromo-3-methylphenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215512
1-[(1R)-1-(4-methoxyphenyl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100652076
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074
1-(4-bromo-3-chlorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652452

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100652435) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CFHVTKGMJOORIA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19F3N2OS/c1-3-16(12-4-10-15(24-2)11-5-12)23-17(25)22-14-8-6-13(7-9-14)18(19,20)21/h4-11,16H,3H2,1-2H3,(H2,22,23,25)/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 368.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100652435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).