[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea

C16H16N4O4S — CID 5349801

IUPAC[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1
InChIInChI=1S/C16H16N4O4S/c17-16(25)19-18-11-12-10-13(20(21)22)6-7-15(12)24-9-8-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H3,17,19,25)/b18-11+
InChIKeySGFRXCPDEMMQKB-WOJGMQOQSA-N
MW360.40 g/mol
LogP2.22
Rot. Bonds8

About [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea

[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea (PubChem CID 5349801) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
PubChem CID5349801
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1
InChIInChI=1S/C16H16N4O4S/c17-16(25)19-18-11-12-10-13(20(21)22)6-7-15(12)24-9-8-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H3,17,19,25)/b18-11+
InChIKeySGFRXCPDEMMQKB-WOJGMQOQSA-N
XLogP2.22
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea (CID 5349801) is [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1ccccc1.
What is the InChIKey of [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is SGFRXCPDEMMQKB-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H16N4O4S/c17-16(25)19-18-11-12-10-13(20(21)22)6-7-15(12)24-9-8-23-14-4-2-1-3-5-14/h1-7,10-11H,8-9H2,(H3,17,19,25)/b18-11+.
What are the key properties of [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea?
[(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 360.40 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-nitro-2-(2-phenoxyethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5349801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).