1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea

C14H9F4N3O2S — CID 2212570

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C14H9F4N3O2S/c15-11-5-4-8(14(16,17)18)6-12(11)20-13(24)19-9-2-1-3-10(7-9)21(22)23/h1-7H,(H2,19,20,24)
InChIKeyYDVAPBPBRYOBBE-UHFFFAOYSA-N
MW359.30 g/mol
LogP4.56
Rot. Bonds3

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea (PubChem CID 2212570) has the molecular formula C14H9F4N3O2S and a molecular weight of 359.30 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea
PubChem CID2212570
Molecular FormulaC14H9F4N3O2S
Molecular Weight359.30 g/mol
Exact Mass359.04
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1cccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C14H9F4N3O2S/c15-11-5-4-8(14(16,17)18)6-12(11)20-13(24)19-9-2-1-3-10(7-9)21(22)23/h1-7H,(H2,19,20,24)
InChIKeyYDVAPBPBRYOBBE-UHFFFAOYSA-N
XLogP4.56
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
3-(2-fluorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4105386
1-(3-Nitro-phenyl)-3-(3-trifluoromethyl-phenyl)-urea
CID 306337
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071
N-[2-(4-fluorophenyl)ethyl]-N'-(4-nitrophenyl)thiourea
CID 2957683
1-(4-Fluoro-3-nitrophenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 4465955
1-(4-Nitrophenyl)-3-(3-(trifluoromethyl)phenyl)-2-thiourea
CID 2826653
1-(3-Nitrophenyl)-3-phenyl-2-thiourea
CID 682635
N-(4-fluorobenzyl)-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 883518
1-(3-Nitrophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 970273
N-(3-fluoro-4-methylphenyl)-N'-(3-nitrophenyl)urea
CID 970870
N-(2-methyl-3-nitrophenyl)-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea (CID 2212570) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea is O=[N+]([O-])c1cccc(NC(=S)Nc2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is YDVAPBPBRYOBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2S/c15-11-5-4-8(14(16,17)18)6-12(11)20-13(24)19-9-2-1-3-10(7-9)21(22)23/h1-7H,(H2,19,20,24).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 359.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 2212570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).