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

C13H15F3N4O3S — CID 3970183

IUPAC1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCC1CCCO1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)8-3-4-10(11(6-8)20(21)22)18-19-12(24)17-7-9-2-1-5-23-9/h3-4,6,9,18H,1-2,5,7H2,(H2,17,19,24)
InChIKeyZJNGKOYHAZIKAJ-UHFFFAOYSA-N
MW364.35 g/mol
LogP2.58
Rot. Bonds5

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

1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3970183) has the molecular formula C13H15F3N4O3S and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3970183
Molecular FormulaC13H15F3N4O3S
Molecular Weight364.35 g/mol
Exact Mass364.08
IUPAC Name1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCC1CCCO1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)8-3-4-10(11(6-8)20(21)22)18-19-12(24)17-7-9-2-1-5-23-9/h3-4,6,9,18H,1-2,5,7H2,(H2,17,19,24)
InChIKeyZJNGKOYHAZIKAJ-UHFFFAOYSA-N
XLogP2.58
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-(3-Morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4001579
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-Benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3991477
1-(3-Methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4014610
1-Butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941408
1-Cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-(2-Methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941411
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-propylthiourea
CID 7941417
1-Cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941419
1-Ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7986309
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea
CID 7991807

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea (CID 3970183) is 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is ZJNGKOYHAZIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O3S/c14-13(15,16)8-3-4-10(11(6-8)20(21)22)18-19-12(24)17-7-9-2-1-5-23-9/h3-4,6,9,18H,1-2,5,7H2,(H2,17,19,24).
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea?
1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 364.35 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3970183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).