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

C12H14F3N3O3S — CID 19687567

IUPAC1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESCOCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3S/c1-21-6-2-5-16-11(22)17-10-4-3-8(18(19)20)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,17,22)
InChIKeyFKFIIODOTRMEBH-UHFFFAOYSA-N
MW337.32 g/mol
LogP2.94
Rot. Bonds6

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

1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (PubChem CID 19687567) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
PubChem CID19687567
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
SMILESCOCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O3S/c1-21-6-2-5-16-11(22)17-10-4-3-8(18(19)20)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,17,22)
InChIKeyFKFIIODOTRMEBH-UHFFFAOYSA-N
XLogP2.94
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
1-(3,5-dimethylphenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687540
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-hydrazinyl-N-(3-methoxypropyl)-5-nitrobenzamide
CID 62241467
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3-fluorophenyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687520
N'-(2-chloro-5-nitrophenyl)-N-(3-methoxypropyl)oxamide
CID 108506355
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea (CID 19687567) is 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is COCCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is FKFIIODOTRMEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-21-6-2-5-16-11(22)17-10-4-3-8(18(19)20)7-9(10)12(13,14)15/h3-4,7H,2,5-6H2,1H3,(H2,16,17,22).
What are the key properties of 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea?
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 337.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 19687567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).