1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea

C17H14IN5OS — CID 46855741

IUPAC1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14IN5OS/c1-19-17(25)22-20-10-15-21-14-8-7-11(18)9-13(14)16(24)23(15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,22,25)/b20-10+
InChIKeyFWWIXZNNVHZXIC-KEBDBYFISA-N
MW463.30 g/mol
LogP2.42
Rot. Bonds3

About 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea

1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea (PubChem CID 46855741) has the molecular formula C17H14IN5OS and a molecular weight of 463.30 g/mol. Its IUPAC name is 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea
PubChem CID46855741
Molecular FormulaC17H14IN5OS
Molecular Weight463.30 g/mol
Exact Mass463.00
IUPAC Name1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H14IN5OS/c1-19-17(25)22-20-10-15-21-14-8-7-11(18)9-13(14)16(24)23(15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,22,25)/b20-10+
InChIKeyFWWIXZNNVHZXIC-KEBDBYFISA-N
XLogP2.42
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

chlorocopper(1+);N-[(E)-[3-(4-fluorophenyl)-6-iodo-4-oxoquinazolin-2-yl]methylideneamino]-N'-methylcarbamimidothioate
CID 135874029
6-iodo-2-[(4-methoxyphenyl)iminomethyl]-3-phenylquinazolin-4-one
CID 46855601
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodo-3-phenylquinazolin-4-one
CID 135422617
2-(2-aminoethyl)-6-iodo-3-phenylquinazolin-4-one
CID 90237321
4-[6-iodo-4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 46901723
6-iodo-3-(3-methylphenyl)-2-[2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 3837973
3-(4-chlorophenyl)-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-iodoquinazolin-4-one
CID 135514065
1-[4-[6-iodo-2-[(4-methylphenoxy)methyl]-4-oxoquinazolin-3-yl]phenyl]-3-(4-methylphenyl)thiourea
CID 3088586
3-(4-bromophenyl)-6-iodo-2-[(E)-2-(3-methylphenyl)ethenyl]quinazolin-4-one
CID 6184102
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
6-iodo-2-[2-(3-nitrophenyl)ethenyl]-3-phenylquinazolin-4-one
CID 2888494
6-iodo-3-(3-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethenyl]quinazolin-4-one
CID 3713569

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea (CID 46855741) is 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea?
The InChIKey is FWWIXZNNVHZXIC-KEBDBYFISA-N. The full InChI is InChI=1S/C17H14IN5OS/c1-19-17(25)22-20-10-15-21-14-8-7-11(18)9-13(14)16(24)23(15)12-5-3-2-4-6-12/h2-10H,1H3,(H2,19,22,25)/b20-10+.
What are the key properties of 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea?
1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea has a molecular weight of 463.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 46855741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).