[3-nitro-4-(trifluoromethoxy)phenyl]thiourea

C8H6F3N3O3S — CID 169360068

IUPAC[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3N3O3S/c9-8(10,11)17-6-2-1-4(13-7(12)18)3-5(6)14(15)16/h1-3H,(H3,12,13,18)
InChIKeyJYQAXSQQFLUVDP-UHFFFAOYSA-N
MW281.22 g/mol
LogP2.15
Rot. Bonds3

About [3-nitro-4-(trifluoromethoxy)phenyl]thiourea

[3-nitro-4-(trifluoromethoxy)phenyl]thiourea (PubChem CID 169360068) has the molecular formula C8H6F3N3O3S and a molecular weight of 281.22 g/mol. Its IUPAC name is [3-nitro-4-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
PubChem CID169360068
Molecular FormulaC8H6F3N3O3S
Molecular Weight281.22 g/mol
Exact Mass281.01
IUPAC Name[3-nitro-4-(trifluoromethoxy)phenyl]thiourea
SMILESNC(=S)Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C8H6F3N3O3S/c9-8(10,11)17-6-2-1-4(13-7(12)18)3-5(6)14(15)16/h1-3H,(H3,12,13,18)
InChIKeyJYQAXSQQFLUVDP-UHFFFAOYSA-N
XLogP2.15
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
[2-methyl-6-nitro-4-(trifluoromethoxy)phenyl]thiourea
CID 169359005
1-(diaminomethylidene)-2-[3-nitro-4-(trifluoromethoxy)phenyl]guanidine
CID 168606009
6-(3,5-difluorophenyl)-N-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 90459277
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
5-nitro-2-(trifluoromethoxy)benzamide
CID 131869132
1-(4-hydroxy-3-nitrophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 69012561
[5-fluoro-2-(trifluoromethoxy)phenyl]thiourea
CID 169356232
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704

Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of [3-nitro-4-(trifluoromethoxy)phenyl]thiourea (CID 169360068) is [3-nitro-4-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for [3-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for [3-nitro-4-(trifluoromethoxy)phenyl]thiourea is NC(=S)Nc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of [3-nitro-4-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is JYQAXSQQFLUVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3O3S/c9-8(10,11)17-6-2-1-4(13-7(12)18)3-5(6)14(15)16/h1-3H,(H3,12,13,18).
What are the key properties of [3-nitro-4-(trifluoromethoxy)phenyl]thiourea?
[3-nitro-4-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 281.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 169360068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).