1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea

C18H17F3N4O5S — CID 3773993

IUPAC1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O5S/c1-10(30-13-5-3-4-11(8-13)18(19,20)21)16(26)23-24-17(31)22-14-7-6-12(25(27)28)9-15(14)29-2/h3-10H,1-2H3,(H,23,26)(H2,22,24,31)
InChIKeyUFVOQUFBDGVWEP-UHFFFAOYSA-N
MW458.42 g/mol
LogP3.41
Rot. Bonds6

About 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea

1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea (PubChem CID 3773993) has the molecular formula C18H17F3N4O5S and a molecular weight of 458.42 g/mol. Its IUPAC name is 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea
PubChem CID3773993
Molecular FormulaC18H17F3N4O5S
Molecular Weight458.42 g/mol
Exact Mass458.09
IUPAC Name1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)C(C)Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N4O5S/c1-10(30-13-5-3-4-11(8-13)18(19,20)21)16(26)23-24-17(31)22-14-7-6-12(25(27)28)9-15(14)29-2/h3-10H,1-2H3,(H,23,26)(H2,22,24,31)
InChIKeyUFVOQUFBDGVWEP-UHFFFAOYSA-N
XLogP3.41
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(3-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]urea
CID 17377710
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
2-(3,5-dimethylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53266234
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7505963
(2R)-2-(3,4-dichlorophenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 8580012
(2S)-2-(4-acetylphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7763855
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
N-(2-methoxy-4-nitrophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 4792980
1-(3,3-diphenylpropanoylamino)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 3770997
N-[2-(difluoromethoxy)phenyl]-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 46650196
(2R)-N-(2-methoxy-4-nitrophenyl)-2-naphthalen-1-yloxypropanamide
CID 7851039
(2S)-N-(2-methoxy-5-methylphenyl)-2-(3-nitrophenoxy)propanamide
CID 8956638

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea?
The IUPAC name of 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea (CID 3773993) is 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea.
What is the SMILES notation for 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea?
The canonical SMILES for 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea is COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)C(C)Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea?
The InChIKey is UFVOQUFBDGVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5S/c1-10(30-13-5-3-4-11(8-13)18(19,20)21)16(26)23-24-17(31)22-14-7-6-12(25(27)28)9-15(14)29-2/h3-10H,1-2H3,(H,23,26)(H2,22,24,31).
What are the key properties of 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea?
1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea has a molecular weight of 458.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-4-nitrophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]propanoylamino]thiourea is sourced from PubChem (CID 3773993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).