1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

C17H18F2N2S — CID 100650729

IUPAC1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1
InChIInChI=1S/C17H18F2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyZVLSKJVGNWDLMG-INIZCTEOSA-N
MW320.41 g/mol
LogP4.71
Rot. Bonds4

About 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea

1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (PubChem CID 100650729) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
PubChem CID100650729
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
SMILESCC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1
InChIInChI=1S/C17H18F2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyZVLSKJVGNWDLMG-INIZCTEOSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.71
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-(3,4-difluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652514
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-(3,4-difluorophenyl)-3-[(1S)-1-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100734095
1-(3,5-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675396
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-(4-bromo-3-methylphenyl)-3-[(1R)-1-(4-methylphenyl)propyl]thiourea
CID 100650374
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365
1-[(1R)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100650624
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
methyl 3-[[(1S)-1-(4-methylphenyl)propyl]carbamothioylamino]benzoate
CID 100650881
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea (CID 100650729) is 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is CC[C@H](NC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
The InChIKey is ZVLSKJVGNWDLMG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-3-16(12-6-4-11(2)5-7-12)21-17(22)20-13-8-9-14(18)15(19)10-13/h4-10,16H,3H2,1-2H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea?
1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea has a molecular weight of 320.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea is sourced from PubChem (CID 100650729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).