1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

C15H12F4N4O2S — CID 24501812

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H12F4N4O2S/c16-11-4-1-9(2-5-11)8-20-14(26)22-21-12-6-3-10(15(17,18)19)7-13(12)23(24)25/h1-7,21H,8H2,(H2,20,22,26)
InChIKeyXXWKNUTVWLHZMV-UHFFFAOYSA-N
MW388.35 g/mol
LogP3.74
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 24501812) has the molecular formula C15H12F4N4O2S and a molecular weight of 388.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID24501812
Molecular FormulaC15H12F4N4O2S
Molecular Weight388.35 g/mol
Exact Mass388.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C15H12F4N4O2S/c16-11-4-1-9(2-5-11)8-20-14(26)22-21-12-6-3-10(15(17,18)19)7-13(12)23(24)25/h1-7,21H,8H2,(H2,20,22,26)
InChIKeyXXWKNUTVWLHZMV-UHFFFAOYSA-N
XLogP3.74
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

(2S)-N-[(4-fluorophenyl)methyl]-2-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 7611844
2-(4-fluorophenyl)-N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]acetamide
CID 9276976
1-cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-(3,4-dimethylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941413
1-benzyl-3-(2-nitro-4-sulfamoylanilino)thiourea
CID 3404189
5-fluoro-2-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29410018
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
N-[4-[2-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-2-oxoethyl]phenyl]acetamide
CID 29409622
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614
3-(4-cyanophenyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409986
2-nitro-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409066
3-cyclopentyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]propanehydrazide
CID 29409246

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 24501812) is 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is XXWKNUTVWLHZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N4O2S/c16-11-4-1-9(2-5-11)8-20-14(26)22-21-12-6-3-10(15(17,18)19)7-13(12)23(24)25/h1-7,21H,8H2,(H2,20,22,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 388.35 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 24501812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).