1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea

C13H9Cl3FN3S — CID 3607709

IUPAC1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESFc1ccc(NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H9Cl3FN3S/c14-7-5-10(15)12(11(16)6-7)19-20-13(21)18-9-3-1-8(17)2-4-9/h1-6,19H,(H2,18,20,21)
InChIKeyVFGYECLJPVOQGC-UHFFFAOYSA-N
MW364.66 g/mol
LogP5.10
Rot. Bonds3

About 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea

1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea (PubChem CID 3607709) has the molecular formula C13H9Cl3FN3S and a molecular weight of 364.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea
PubChem CID3607709
Molecular FormulaC13H9Cl3FN3S
Molecular Weight364.66 g/mol
Exact Mass362.96
IUPAC Name1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea
SMILESFc1ccc(NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C13H9Cl3FN3S/c14-7-5-10(15)12(11(16)6-7)19-20-13(21)18-9-3-1-8(17)2-4-9/h1-6,19H,(H2,18,20,21)
InChIKeyVFGYECLJPVOQGC-UHFFFAOYSA-N
XLogP5.10
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.66
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Di-p-chlorophenylthiourea
CID 2798589
N-(2-Chlorophenyl)hydrazinecarbothioamide
CID 717704
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
Loflucarban
CID 3033993
3-Amino-1-(2,4-dichlorophenyl)thiourea
CID 1810299
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
4-(2,6-Dichlorophenyl)-3-thiosemicarbazide
CID 2758212
4-(2,4,6-Trichlorophenyl)-3-thiosemicarbazide
CID 2760688
1-(4-Chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 3256973
1-Anilino-3-(3-fluorophenyl)thiourea
CID 2725336
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
Mls002920746
CID 3279199

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea (CID 3607709) is 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea is Fc1ccc(NC(=S)NNc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
The InChIKey is VFGYECLJPVOQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3FN3S/c14-7-5-10(15)12(11(16)6-7)19-20-13(21)18-9-3-1-8(17)2-4-9/h1-6,19H,(H2,18,20,21).
What are the key properties of 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea?
1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea has a molecular weight of 364.66 g/mol, XLogP of 5.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(2,4,6-trichloroanilino)thiourea is sourced from PubChem (CID 3607709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).