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

C15H13F3N4O2S — CID 3991477

IUPAC1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H13F3N4O2S/c16-15(17,18)11-6-7-12(13(8-11)22(23)24)20-21-14(25)19-9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H2,19,21,25)
InChIKeySSNLDXVLLZLBLC-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.60
Rot. Bonds5

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

1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 3991477) has the molecular formula C15H13F3N4O2S and a molecular weight of 370.36 g/mol. Its IUPAC name is 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID3991477
Molecular FormulaC15H13F3N4O2S
Molecular Weight370.36 g/mol
Exact Mass370.07
IUPAC Name1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccccc1
InChIInChI=1S/C15H13F3N4O2S/c16-15(17,18)11-6-7-12(13(8-11)22(23)24)20-21-14(25)19-9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H2,19,21,25)
InChIKeySSNLDXVLLZLBLC-UHFFFAOYSA-N
XLogP3.60
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.60
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

Benzhydrylamino-2-nitrobenzylhydrazinemethanethione
CID 10571699
Kobe2602
CID 3827738
Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
1-[2-[2-Nitro-4-(trifluoromethyl)anilino]ethyl]-3-phenylthiourea
CID 2728294
Benzylamino-3-nitrobenzylhydrazinemethanethione
CID 10685766
4-(4-Nitrobenzyl)-3-thiosemicarbazide
CID 10059583
1-(4-Fluorobenzyl)-3-(4-methyl-2-nitrophenyl)thiourea
CID 2955507
1-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
CID 3970183
1-(3-Morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4001579
1-(2-Nitroanilino)-3-[3-(trifluoromethyl)phenyl]urea
CID 4407535
1-(2-Bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4571643

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 3991477) is 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is SSNLDXVLLZLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S/c16-15(17,18)11-6-7-12(13(8-11)22(23)24)20-21-14(25)19-9-10-4-2-1-3-5-10/h1-8,20H,9H2,(H2,19,21,25).
What are the key properties of 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 370.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 3991477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).