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

C16H13F3N4O4S — CID 6896672

IUPAC[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N4O4S/c1-26-14-6-9(8-21-22-15(20)28)2-4-13(14)27-12-5-3-10(16(17,18)19)7-11(12)23(24)25/h2-8H,1H3,(H3,20,22,28)/b21-8+
InChIKeyKNESRXNQXJICEB-ODCIPOBUSA-N
MW414.37 g/mol
LogP3.58
Rot. Bonds6

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

[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (PubChem CID 6896672) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
PubChem CID6896672
Molecular FormulaC16H13F3N4O4S
Molecular Weight414.37 g/mol
Exact Mass414.06
IUPAC Name[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F3N4O4S/c1-26-14-6-9(8-21-22-15(20)28)2-4-13(14)27-12-5-3-10(16(17,18)19)7-11(12)23(24)25/h2-8H,1H3,(H3,20,22,28)/b21-8+
InChIKeyKNESRXNQXJICEB-ODCIPOBUSA-N
XLogP3.58
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 53.58
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 [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea (CID 6896672) is [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
The InChIKey is KNESRXNQXJICEB-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c1-26-14-6-9(8-21-22-15(20)28)2-4-13(14)27-12-5-3-10(16(17,18)19)7-11(12)23(24)25/h2-8H,1H3,(H3,20,22,28)/b21-8+.
What are the key properties of [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea?
[(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea has a molecular weight of 414.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6896672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).