[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea

C17H15F3N4O4S — CID 3712718

IUPAC[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N4O4S/c1-2-27-15-7-10(9-22-23-16(21)29)3-5-14(15)28-13-6-4-11(17(18,19)20)8-12(13)24(25)26/h3-9H,2H2,1H3,(H3,21,23,29)
InChIKeyVKNRXHNGTBOKSB-UHFFFAOYSA-N
MW428.39 g/mol
LogP3.97
Rot. Bonds7

About [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea

[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (PubChem CID 3712718) has the molecular formula C17H15F3N4O4S and a molecular weight of 428.39 g/mol. Its IUPAC name is [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
PubChem CID3712718
Molecular FormulaC17H15F3N4O4S
Molecular Weight428.39 g/mol
Exact Mass428.08
IUPAC Name[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCCOc1cc(C=NNC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N4O4S/c1-2-27-15-7-10(9-22-23-16(21)29)3-5-14(15)28-13-6-4-11(17(18,19)20)8-12(13)24(25)26/h3-9H,2H2,1H3,(H3,21,23,29)
InChIKeyVKNRXHNGTBOKSB-UHFFFAOYSA-N
XLogP3.97
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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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Frequently Asked Questions

What is the IUPAC name of [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (CID 3712718) is [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is CCOc1cc(C=NNC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The InChIKey is VKNRXHNGTBOKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O4S/c1-2-27-15-7-10(9-22-23-16(21)29)3-5-14(15)28-13-6-4-11(17(18,19)20)8-12(13)24(25)26/h3-9H,2H2,1H3,(H3,21,23,29).
What are the key properties of [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
[[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea has a molecular weight of 428.39 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-ethoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3712718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).