1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea

C17H8F12N2S — CID 2803772

IUPAC1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F12N2S/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
InChIKeyRWXWQJYJWJNJNW-UHFFFAOYSA-N
MW500.31 g/mol
LogP7.57
Rot. Bonds2

About 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea

1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 2803772) has the molecular formula C17H8F12N2S and a molecular weight of 500.31 g/mol. Its IUPAC name is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID2803772
Molecular FormulaC17H8F12N2S
Molecular Weight500.31 g/mol
Exact Mass500.02
IUPAC Name1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F12N2S/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32)
InChIKeyRWXWQJYJWJNJNW-UHFFFAOYSA-N
XLogP7.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.31
LogP ≤ 57.57
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

Thiourea, (3-methylphenyl)-
CID 701727
1-Phenyl-3-(3-(trifluoromethyl)phenyl)urea
CID 265996
1,3-Bis(3,5-bis(trifluoromethyl)phenyl)urea
CID 478241
1,3-Bis(o-tolyl)thiourea
CID 688028
N,N'-Bis(4-methylphenyl)thiourea
CID 688021
N,N'-Di-(m-trifluoromethylphenyl)urea
CID 136250
1-Benzyl-3-phenyl-2-thiourea
CID 668300
3-(Trifluoromethyl)phenylthiourea
CID 735844
Carbanilide, 4-methylthio-
CID 853904
Thiourea, N-[2-(trifluoromethyl)phenyl]-
CID 737227
1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
N-[4'-(trifluoromethyl)-4-biphenylyl]thiourea
CID 11652296

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 2803772) is 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is RWXWQJYJWJNJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F12N2S/c18-14(19,20)7-1-8(15(21,22)23)4-11(3-7)30-13(32)31-12-5-9(16(24,25)26)2-10(6-12)17(27,28)29/h1-6H,(H2,30,31,32).
What are the key properties of 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea?
1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 500.31 g/mol, XLogP of 7.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2803772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).