1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea

C15H8Cl2F6N2S — CID 4763346

IUPAC1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C15H8Cl2F6N2S/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
InChIKeyJNPJHQLVCDXQSG-UHFFFAOYSA-N
MW433.20 g/mol
LogP6.84
Rot. Bonds2

About 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea

1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea (PubChem CID 4763346) has the molecular formula C15H8Cl2F6N2S and a molecular weight of 433.20 g/mol. Its IUPAC name is 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
PubChem CID4763346
Molecular FormulaC15H8Cl2F6N2S
Molecular Weight433.20 g/mol
Exact Mass431.97
IUPAC Name1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl
InChIInChI=1S/C15H8Cl2F6N2S/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
InChIKeyJNPJHQLVCDXQSG-UHFFFAOYSA-N
XLogP6.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.20
LogP ≤ 56.84
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylthiourea;hydroiodide
CID 87582100
1-tert-butyl-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 100582048
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
3-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-sulfanylidenepropanamide
CID 43132915
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670154
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 100660449
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100642846
N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 3121382
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea (CID 4763346) is 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)ccc1Cl.
What is the InChIKey of 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JNPJHQLVCDXQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6N2S/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26).
What are the key properties of 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea?
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 433.20 g/mol, XLogP of 6.84, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 4763346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).