[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea

C9H7F4N3OS — CID 65216860

IUPAC[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F4N3OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(17)15-16-8(14)18/h1-3H,(H,15,17)(H3,14,16,18)
InChIKeyHWJHFUFZIJAGAX-UHFFFAOYSA-N
MW281.23 g/mol
LogP1.32
Rot. Bonds1

About [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea

[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea (PubChem CID 65216860) has the molecular formula C9H7F4N3OS and a molecular weight of 281.23 g/mol. Its IUPAC name is [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
PubChem CID65216860
Molecular FormulaC9H7F4N3OS
Molecular Weight281.23 g/mol
Exact Mass281.02
IUPAC Name[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7F4N3OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(17)15-16-8(14)18/h1-3H,(H,15,17)(H3,14,16,18)
InChIKeyHWJHFUFZIJAGAX-UHFFFAOYSA-N
XLogP1.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
CID 2743161
4-fluoro-N'-(4-pyridin-4-yloxybenzoyl)-3-(trifluoromethyl)benzohydrazide
CID 11441514
4-fluoro-N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64996833
4-fluoro-3-(trifluoromethyl)benzoate
CID 6921666
4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(trifluoromethyl)benzamide
CID 103895529
N-(1-amino-2-methylpropan-2-yl)-4-fluoro-3-(trifluoromethyl)benzamide;hydrochloride
CID 119524337
N-[(2R)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 171688977
N-[(2R)-2-amino-2-cyclopropylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 124550256
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanone;hydrochloride
CID 66649987
4-fluoro-N-pyridazin-3-yl-3-(trifluoromethyl)benzamide
CID 115635769

Frequently Asked Questions

What is the IUPAC name of [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea?
The IUPAC name of [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea (CID 65216860) is [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea.
What is the SMILES notation for [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea?
The canonical SMILES for [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea is NC(=S)NNC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea?
The InChIKey is HWJHFUFZIJAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4N3OS/c10-6-2-1-4(3-5(6)9(11,12)13)7(17)15-16-8(14)18/h1-3H,(H,15,17)(H3,14,16,18).
What are the key properties of [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea?
[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea has a molecular weight of 281.23 g/mol, XLogP of 1.32, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-fluoro-3-(trifluoromethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 65216860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).