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

C15H10F6N2S — CID 2803092

IUPAC1,3-bis[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10F6N2S/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23-12-6-2-4-10(8-12)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyOLCTWHDDTLNSNS-UHFFFAOYSA-N
MW364.31 g/mol
LogP5.53
Rot. Bonds2

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

1,3-bis[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2803092) has the molecular formula C15H10F6N2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1,3-bis[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2803092
Molecular FormulaC15H10F6N2S
Molecular Weight364.31 g/mol
Exact Mass364.05
IUPAC Name1,3-bis[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10F6N2S/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23-12-6-2-4-10(8-12)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKeyOLCTWHDDTLNSNS-UHFFFAOYSA-N
XLogP5.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.31
LogP ≤ 55.53
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-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(2,4-dibromo-6-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19679831
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 160954925
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,3-bis[3-(trifluoromethyl)phenyl]thiourea (CID 2803092) is 1,3-bis[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,3-bis[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1,3-bis[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OLCTWHDDTLNSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F6N2S/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23-12-6-2-4-10(8-12)15(19,20)21/h1-8H,(H2,22,23,24).
What are the key properties of 1,3-bis[3-(trifluoromethyl)phenyl]thiourea?
1,3-bis[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 364.31 g/mol, XLogP of 5.53, 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-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2803092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).