[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

C16H16FN3O2S — CID 168535031

IUPAC[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(N)=S)c1OCc1cccc(F)c1
InChIInChI=1S/C16H16FN3O2S/c1-21-14-7-3-5-12(9-19-20-16(18)23)15(14)22-10-11-4-2-6-13(17)8-11/h2-9H,10H2,1H3,(H3,18,20,23)
InChIKeyJMXUBFUPFCTREQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.58
Rot. Bonds6

About [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea

[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (PubChem CID 168535031) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
PubChem CID168535031
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(N)=S)c1OCc1cccc(F)c1
InChIInChI=1S/C16H16FN3O2S/c1-21-14-7-3-5-12(9-19-20-16(18)23)15(14)22-10-11-4-2-6-13(17)8-11/h2-9H,10H2,1H3,(H3,18,20,23)
InChIKeyJMXUBFUPFCTREQ-UHFFFAOYSA-N
XLogP2.58
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea with MolForge

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Related Compounds

[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidenehydrazine
CID 168529917
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
[(Z)-[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 112538716
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetate
CID 71669999
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]urea
CID 168532739
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334

Frequently Asked Questions

What is the IUPAC name of [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea (CID 168535031) is [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is COc1cccc(C=NNC(N)=S)c1OCc1cccc(F)c1.
What is the InChIKey of [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is JMXUBFUPFCTREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-21-14-7-3-5-12(9-19-20-16(18)23)15(14)22-10-11-4-2-6-13(17)8-11/h2-9H,10H2,1H3,(H3,18,20,23).
What are the key properties of [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea?
[[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 333.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 168535031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).