[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea

C16H16N4O4S — CID 3303163

IUPAC[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O4S/c1-23-15-8-12(9-18-19-16(17)25)4-7-14(15)24-10-11-2-5-13(6-3-11)20(21)22/h2-9H,10H2,1H3,(H3,17,19,25)
InChIKeyQINUHLFDBCFLJZ-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.35
Rot. Bonds7

About [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea

[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 3303163) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID3303163
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N4O4S/c1-23-15-8-12(9-18-19-16(17)25)4-7-14(15)24-10-11-2-5-13(6-3-11)20(21)22/h2-9H,10H2,1H3,(H3,17,19,25)
InChIKeyQINUHLFDBCFLJZ-UHFFFAOYSA-N
XLogP2.35
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.35
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'}

Analyze [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]urea
CID 74852654
methyl N-[(Z)-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]carbamate
CID 9143032
N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 124541148
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
3,5-dimethoxy-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6269606
2,4-dimethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4218029
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
2-(2,4-dimethylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 133145340
4-(4-methoxy-3-methylphenyl)-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]butanamide
CID 6072098

Frequently Asked Questions

What is the IUPAC name of [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea (CID 3303163) is [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea is COc1cc(C=NNC(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is QINUHLFDBCFLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-23-15-8-12(9-18-19-16(17)25)4-7-14(15)24-10-11-2-5-13(6-3-11)20(21)22/h2-9H,10H2,1H3,(H3,17,19,25).
What are the key properties of [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea?
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 360.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 3303163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).