1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea

C15H13F3N2S — CID 92512962

IUPAC1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C15H13F3N2S/c1-9(10-2-4-11(16)5-3-10)19-15(21)20-14-7-6-12(17)8-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m0/s1
InChIKeyXWSVWPIJNYJYFB-VIFPVBQESA-N
MW310.34 g/mol
LogP4.15
Rot. Bonds3

About 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea

1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 92512962) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
PubChem CID92512962
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccc(F)cc1
InChIInChI=1S/C15H13F3N2S/c1-9(10-2-4-11(16)5-3-10)19-15(21)20-14-7-6-12(17)8-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m0/s1
InChIKeyXWSVWPIJNYJYFB-VIFPVBQESA-N
XLogP4.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.15
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-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
CID 17283761
1-(4-bromo-2-fluorophenyl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 133215276
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea (CID 92512962) is 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1ccc(F)cc1F)c1ccc(F)cc1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is XWSVWPIJNYJYFB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13F3N2S/c1-9(10-2-4-11(16)5-3-10)19-15(21)20-14-7-6-12(17)8-13(14)18/h2-9H,1H3,(H2,19,20,21)/t9-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 310.34 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 92512962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).