S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

C19H17FN4O3S — CID 56580060

IUPACS-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C19H17FN4O3S/c1-23(2)19(27)28-14-6-4-13(5-7-14)22-17(25)10-24-11-21-16-8-3-12(20)9-15(16)18(24)26/h3-9,11H,10H2,1-2H3,(H,22,25)
InChIKeyVHAFDPBYGNCHGW-UHFFFAOYSA-N
MW400.44 g/mol
LogP2.95
Rot. Bonds4

About S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56580060) has the molecular formula C19H17FN4O3S and a molecular weight of 400.44 g/mol. Its IUPAC name is S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56580060
Molecular FormulaC19H17FN4O3S
Molecular Weight400.44 g/mol
Exact Mass400.10
IUPAC NameS-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C19H17FN4O3S/c1-23(2)19(27)28-14-6-4-13(5-7-14)22-17(25)10-24-11-21-16-8-3-12(20)9-15(16)18(24)26/h3-9,11H,10H2,1-2H3,(H,22,25)
InChIKeyVHAFDPBYGNCHGW-UHFFFAOYSA-N
XLogP2.95
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46586085
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 30840318
N-[3-(dimethylsulfamoyl)phenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 30839766
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-(4-methylphenyl)acetamide
CID 40743532
N-(3-ethylphenyl)-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 46583999
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methoxyphenyl)acetamide
CID 46584174
N-ethyl-2-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 55891024
2-[4-[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30837051
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)acetamide
CID 46581294
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetamide
CID 55712280
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-(7-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 27190120
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 43059517

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56580060) is S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)cc1.
What is the InChIKey of S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is VHAFDPBYGNCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O3S/c1-23(2)19(27)28-14-6-4-13(5-7-14)22-17(25)10-24-11-21-16-8-3-12(20)9-15(16)18(24)26/h3-9,11H,10H2,1-2H3,(H,22,25).
What are the key properties of S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 400.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-(6-fluoro-4-oxoquinazolin-3-yl)acetyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56580060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).