methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate

C10H9N3O3S — CID 78351305

IUPACmethyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
SMILESCOC(=O)NN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C10H9N3O3S/c1-16-10(15)12-13-8(14)6-4-2-3-5-7(6)11-9(13)17/h2-6H,1H3,(H,12,15)
InChIKeyJGMAAOAYVSRFFR-UHFFFAOYSA-N
MW251.27 g/mol
LogP0.57
Rot. Bonds1

About methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate

methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate (PubChem CID 78351305) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
PubChem CID78351305
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Namemethyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
SMILESCOC(=O)NN1C(=O)C2C=CC=CC2=NC1=S
InChIInChI=1S/C10H9N3O3S/c1-16-10(15)12-13-8(14)6-4-2-3-5-7(6)11-9(13)17/h2-6H,1H3,(H,12,15)
InChIKeyJGMAAOAYVSRFFR-UHFFFAOYSA-N
XLogP0.57
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,4-dioxo-4aH-quinazolin-3-yl)propanoate
CID 73255473
N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
CID 167996902
3-(2,5-dimethoxyphenyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 76845238
3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 167998346
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
methyl 3-(4-oxo-4aH-quinazolin-2-yl)propanoate
CID 78176867
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341536
methyl N-(2,5-dioxopyrrol-1-yl)carbamate
CID 174476304
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 78328408
3-(2-chloroethyl)-4aH-quinazoline-2,4-dione
CID 71650918
3-(2,4-dimethylphenyl)-4aH-quinazoline-2,4-dione
CID 78326275

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate?
The IUPAC name of methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate (CID 78351305) is methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate.
What is the SMILES notation for methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate?
The canonical SMILES for methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate is COC(=O)NN1C(=O)C2C=CC=CC2=NC1=S.
What is the InChIKey of methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate?
The InChIKey is JGMAAOAYVSRFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-16-10(15)12-13-8(14)6-4-2-3-5-7(6)11-9(13)17/h2-6H,1H3,(H,12,15).
What are the key properties of methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate?
methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate has a molecular weight of 251.27 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate is sourced from PubChem (CID 78351305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).