1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H10F4N2S — CID 977169

IUPAC1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F4N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyGXJNHHHKQOSCMR-UHFFFAOYSA-N
MW314.31 g/mol
LogP4.65
Rot. Bonds2

About 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 977169) has the molecular formula C14H10F4N2S and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID977169
Molecular FormulaC14H10F4N2S
Molecular Weight314.31 g/mol
Exact Mass314.05
IUPAC Name1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H10F4N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21)
InChIKeyGXJNHHHKQOSCMR-UHFFFAOYSA-N
XLogP4.65
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.65
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

Diphenylthiourea
CID 700999
N-(2-Methylphenyl)thiourea
CID 2787703
Thiourea, (3-methylphenyl)-
CID 701727
Methiuron
CID 3034319
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
p-Tolylthiourea
CID 722833
Krm-iii
CID 736689
1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
1,3-Bis(3,5-bis(trifluoromethyl)phenyl)urea
CID 478241
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
3-(Trifluoromethyl)-N-phenylaniline
CID 7548

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 977169) is 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Fc1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GXJNHHHKQOSCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N2S/c15-10-4-2-6-12(8-10)20-13(21)19-11-5-1-3-9(7-11)14(16,17)18/h1-8H,(H2,19,20,21).
What are the key properties of 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 314.31 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 977169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).