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

C12H15F3N4O3S — CID 4014610

IUPAC1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCOCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O3S/c1-22-6-2-5-16-11(23)18-17-9-4-3-8(12(13,14)15)7-10(9)19(20)21/h3-4,7,17H,2,5-6H2,1H3,(H2,16,18,23)
InChIKeyBOOOIUIUNRHSHL-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.44
Rot. Bonds7

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

1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 4014610) has the molecular formula C12H15F3N4O3S and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID4014610
Molecular FormulaC12H15F3N4O3S
Molecular Weight352.34 g/mol
Exact Mass352.08
IUPAC Name1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESCOCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15F3N4O3S/c1-22-6-2-5-16-11(23)18-17-9-4-3-8(12(13,14)15)7-10(9)19(20)21/h3-4,7,17H,2,5-6H2,1H3,(H2,16,18,23)
InChIKeyBOOOIUIUNRHSHL-UHFFFAOYSA-N
XLogP2.44
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

Benzylamino-2-nitrobenzylhydrazinemethanethione
CID 10662116
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-Bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4571643
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-Benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3991477
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 4014610) is 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is COCCCNC(=S)NNc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is BOOOIUIUNRHSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3S/c1-22-6-2-5-16-11(23)18-17-9-4-3-8(12(13,14)15)7-10(9)19(20)21/h3-4,7,17H,2,5-6H2,1H3,(H2,16,18,23).
What are the key properties of 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 352.34 g/mol, XLogP of 2.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 4014610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).