chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate

C17H12ClCuFIN5OS — CID 135874029

IUPACchlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate
SMILESC/N=C(\[S-])N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1.Cl[Cu+]
InChIInChI=1S/C17H13FIN5OS.ClH.Cu/c1-20-17(26)23-21-9-15-22-14-7-4-11(19)8-13(14)16(25)24(15)12-5-2-10(18)3-6-12;;/h2-9H,1H3,(H2,20,23,26);1H;/q;;+2/p-2/b21-9+;;
InChIKeyUDONKPVUGDAGLK-BSLVNJOUSA-L
MW579.29 g/mol
LogP3.27
Rot. Bonds3

About chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate

chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate (PubChem CID 135874029) has the molecular formula C17H12ClCuFIN5OS and a molecular weight of 579.29 g/mol. Its IUPAC name is chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namechlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate
PubChem CID135874029
Molecular FormulaC17H12ClCuFIN5OS
Molecular Weight579.29 g/mol
Exact Mass577.88
IUPAC Namechlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate
SMILESC/N=C(\[S-])N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1.Cl[Cu+]
InChIInChI=1S/C17H13FIN5OS.ClH.Cu/c1-20-17(26)23-21-9-15-22-14-7-4-11(19)8-13(14)16(25)24(15)12-5-2-10(18)3-6-12;;/h2-9H,1H3,(H2,20,23,26);1H;/q;;+2/p-2/b21-9+;;
InChIKeyUDONKPVUGDAGLK-BSLVNJOUSA-L
XLogP3.27
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.29
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea
CID 46855741
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601
3-ethyl-2-[(Z)-2-(4-fluorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 92919296
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
3-(4-chlorophenyl)-2-[2-[4-(dimethylamino)phenyl]ethenyl]-6-iodoquinazolin-4-one
CID 5091520
2-[2-(4-bromophenyl)ethenyl]-3-(4-chlorophenyl)-6-iodoquinazolin-4-one
CID 3369686
3-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethenyl]-6-iodoquinazolin-4-one
CID 4872603
4-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid
CID 2214505
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 6238654
2-[2-(4-fluorophenyl)ethenyl]-6-iodo-3-naphthalen-1-ylquinazolin-4-one
CID 5209750

Frequently Asked Questions

What is the IUPAC name of chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate?
The IUPAC name of chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate (CID 135874029) is chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate.
What is the SMILES notation for chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate?
The canonical SMILES for chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate is C/N=C(\[S-])N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1.Cl[Cu+].
What is the InChIKey of chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate?
The InChIKey is UDONKPVUGDAGLK-BSLVNJOUSA-L. The full InChI is InChI=1S/C17H13FIN5OS.ClH.Cu/c1-20-17(26)23-21-9-15-22-14-7-4-11(19)8-13(14)16(25)24(15)12-5-2-10(18)3-6-12;;/h2-9H,1H3,(H2,20,23,26);1H;/q;;+2/p-2/b21-9+;;.
What are the key properties of chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate?
chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate has a molecular weight of 579.29 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate is sourced from PubChem (CID 135874029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).