1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C17H16Br2FN3OS — CID 126375763

IUPAC1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H16Br2FN3OS/c1-2-21-17(25)23-22-9-11-7-13(18)16(14(19)8-11)24-10-12-5-3-4-6-15(12)20/h3-9H,2,10H2,1H3,(H2,21,23,25)/b22-9-
InChIKeyDJLNHGSGXFGNGH-AFPJDJCSSA-N
MW489.21 g/mol
LogP4.75
Rot. Bonds6

About 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126375763) has the molecular formula C17H16Br2FN3OS and a molecular weight of 489.21 g/mol. Its IUPAC name is 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID126375763
Molecular FormulaC17H16Br2FN3OS
Molecular Weight489.21 g/mol
Exact Mass486.94
IUPAC Name1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(Br)c1
InChIInChI=1S/C17H16Br2FN3OS/c1-2-21-17(25)23-22-9-11-7-13(18)16(14(19)8-11)24-10-12-5-3-4-6-15(12)20/h3-9H,2,10H2,1H3,(H2,21,23,25)/b22-9-
InChIKeyDJLNHGSGXFGNGH-AFPJDJCSSA-N
XLogP4.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.21
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
1-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126376280
1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126378408
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126214636
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 126375763) is 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Br)c(OCc2ccccc2F)c(Br)c1.
What is the InChIKey of 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is DJLNHGSGXFGNGH-AFPJDJCSSA-N. The full InChI is InChI=1S/C17H16Br2FN3OS/c1-2-21-17(25)23-22-9-11-7-13(18)16(14(19)8-11)24-10-12-5-3-4-6-15(12)20/h3-9H,2,10H2,1H3,(H2,21,23,25)/b22-9-.
What are the key properties of 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 489.21 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126375763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).