1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea

C19H15BrFN3O4S — CID 135894441

IUPAC1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1c(/C=N/NC(=S)Nc2ccc(F)cc2)c(O)c(Br)c2oc(C)cc(=O)c12
InChIInChI=1S/C19H15BrFN3O4S/c1-9-7-13(25)14-17(27-2)12(16(26)15(20)18(14)28-9)8-22-24-19(29)23-11-5-3-10(21)4-6-11/h3-8,26H,1-2H3,(H2,23,24,29)/b22-8+
InChIKeyFGEANEDCXDPJAY-GZIVZEMBSA-N
MW480.32 g/mol
LogP4.04
Rot. Bonds4

About 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea

1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea (PubChem CID 135894441) has the molecular formula C19H15BrFN3O4S and a molecular weight of 480.32 g/mol. Its IUPAC name is 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
PubChem CID135894441
Molecular FormulaC19H15BrFN3O4S
Molecular Weight480.32 g/mol
Exact Mass479.00
IUPAC Name1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
SMILESCOc1c(/C=N/NC(=S)Nc2ccc(F)cc2)c(O)c(Br)c2oc(C)cc(=O)c12
InChIInChI=1S/C19H15BrFN3O4S/c1-9-7-13(25)14-17(27-2)12(16(26)15(20)18(14)28-9)8-22-24-19(29)23-11-5-3-10(21)4-6-11/h3-8,26H,1-2H3,(H2,23,24,29)/b22-8+
InChIKeyFGEANEDCXDPJAY-GZIVZEMBSA-N
XLogP4.04
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.32
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-sulfanylidenechromen-6-yl)methylideneamino]-3-ethylthiourea
CID 135894444
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
CID 163196715
[1-[(Z)-[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 6274028
[1-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]naphthalen-2-yl] 4-methoxybenzoate
CID 5113976
1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea
CID 135912218
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(4-phenoxyphenyl)thiourea
CID 162667887
1-[(E)-(3-hydroxy-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 10747561
1-[(E)-[5-[(2-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135800192
1-(4-fluorophenyl)-3-[(E)-(4-phenoxyphenyl)methylideneamino]thiourea
CID 56971231
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
1-(4-chlorophenyl)-3-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]thiourea
CID 162673297

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea (CID 135894441) is 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea is COc1c(/C=N/NC(=S)Nc2ccc(F)cc2)c(O)c(Br)c2oc(C)cc(=O)c12.
What is the InChIKey of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is FGEANEDCXDPJAY-GZIVZEMBSA-N. The full InChI is InChI=1S/C19H15BrFN3O4S/c1-9-7-13(25)14-17(27-2)12(16(26)15(20)18(14)28-9)8-22-24-19(29)23-11-5-3-10(21)4-6-11/h3-8,26H,1-2H3,(H2,23,24,29)/b22-8+.
What are the key properties of 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea?
1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 480.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 135894441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).