(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate

C13H16N4O2S — CID 135729720

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O2S/c1-19-7-6-15-13(14)20-8-11-16-10-5-3-2-4-9(10)12(18)17-11/h2-5H,6-8H2,1H3,(H2,14,15)(H,16,17,18)
InChIKeyCKTJSUVXQDATLJ-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.12
Rot. Bonds5

About (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate

(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (PubChem CID 135729720) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
PubChem CID135729720
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O2S/c1-19-7-6-15-13(14)20-8-11-16-10-5-3-2-4-9(10)12(18)17-11/h2-5H,6-8H2,1H3,(H2,14,15)(H,16,17,18)
InChIKeyCKTJSUVXQDATLJ-UHFFFAOYSA-N
XLogP1.12
TPSA93.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 136579354
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
CID 135776697
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
CID 135729742
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-(diethoxyphosphorylmethyl)-3H-quinazolin-4-one
CID 167876412
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (CID 135729720) is (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is COCC/N=C(\N)SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The InChIKey is CKTJSUVXQDATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-19-7-6-15-13(14)20-8-11-16-10-5-3-2-4-9(10)12(18)17-11/h2-5H,6-8H2,1H3,(H2,14,15)(H,16,17,18).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate has a molecular weight of 292.36 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is sourced from PubChem (CID 135729720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).