1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea

C17H13F7N2S — CID 135020508

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C17H13F7N2S/c1-9(10-2-4-13(18)5-3-10)25-15(27)26-14-7-11(16(19,20)21)6-12(8-14)17(22,23)24/h2-9H,1H3,(H2,25,26,27)/t9-/m0/s1
InChIKeyVIHXBPGVNVEYBJ-VIFPVBQESA-N
MW410.36 g/mol
LogP5.91
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea (PubChem CID 135020508) has the molecular formula C17H13F7N2S and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
PubChem CID135020508
Molecular FormulaC17H13F7N2S
Molecular Weight410.36 g/mol
Exact Mass410.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C17H13F7N2S/c1-9(10-2-4-13(18)5-3-10)25-15(27)26-14-7-11(16(19,20)21)6-12(8-14)17(22,23)24/h2-9H,1H3,(H2,25,26,27)/t9-/m0/s1
InChIKeyVIHXBPGVNVEYBJ-VIFPVBQESA-N
XLogP5.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.91
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-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylthiourea
CID 92512959
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-[1-(4-fluorophenyl)ethyl]-3-(4-methylphenyl)thiourea
CID 78752939
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]benzoate
CID 100646498
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-fluorophenyl)thiourea
CID 78708992
4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 100647093
1-(4-fluorophenyl)-3-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]thiourea
CID 9097432

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea (CID 135020508) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
The InChIKey is VIHXBPGVNVEYBJ-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13F7N2S/c1-9(10-2-4-13(18)5-3-10)25-15(27)26-14-7-11(16(19,20)21)6-12(8-14)17(22,23)24/h2-9H,1H3,(H2,25,26,27)/t9-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea has a molecular weight of 410.36 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea is sourced from PubChem (CID 135020508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).