2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide

C19H18N6O4S — CID 175683951

IUPAC2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C19H18N6O4S/c26-15(23-24-18(30)21-12-6-2-1-3-7-12)10-20-16(27)11-25-17(28)13-8-4-5-9-14(13)22-19(25)29/h1-9H,10-11H2,(H,20,27)(H,22,29)(H,23,26)(H2,21,24,30)
InChIKeyDIHVQLWMMMSSRQ-UHFFFAOYSA-N
MW426.46 g/mol
LogP-0.18
Rot. Bonds5

About 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide

2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide (PubChem CID 175683951) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide
PubChem CID175683951
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC Name2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide
SMILESO=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C19H18N6O4S/c26-15(23-24-18(30)21-12-6-2-1-3-7-12)10-20-16(27)11-25-17(28)13-8-4-5-9-14(13)22-19(25)29/h1-9H,10-11H2,(H,20,27)(H,22,29)(H,23,26)(H2,21,24,30)
InChIKeyDIHVQLWMMMSSRQ-UHFFFAOYSA-N
XLogP-0.18
TPSA137.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-phenoxyphenyl)acetamide
CID 4975182
3-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]butanoic acid
CID 119221288
N-(2-amino-2-methylpropyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide;hydrochloride
CID 119629138
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-pyridin-3-ylacetamide
CID 4906968
N-(3-chlorophenyl)-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 4973865
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(3-methylbutyl)acetamide
CID 4064970
N-[4-(dimethylsulfamoyl)phenyl]-2-(2,4-dioxo-1H-quinazolin-3-yl)acetamide
CID 55600769
(2R)-2-[[2-(2,4-dioxo-1H-quinazolin-3-yl)acetyl]amino]-2-phenylacetate
CID 7692705
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 91636848
1-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-3-(4-methylphenyl)urea
CID 172640271
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119447887
1-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 3038441

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide?
The IUPAC name of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide (CID 175683951) is 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide is O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide?
The InChIKey is DIHVQLWMMMSSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S/c26-15(23-24-18(30)21-12-6-2-1-3-7-12)10-20-16(27)11-25-17(28)13-8-4-5-9-14(13)22-19(25)29/h1-9H,10-11H2,(H,20,27)(H,22,29)(H,23,26)(H2,21,24,30).
What are the key properties of 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide?
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide has a molecular weight of 426.46 g/mol, XLogP of -0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]acetamide is sourced from PubChem (CID 175683951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).