(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate

C15H20N4O4S — CID 135729722

IUPAC(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O4S/c1-21-5-4-17-15(16)24-8-13-18-10-7-12(23-3)11(22-2)6-9(10)14(20)19-13/h6-7H,4-5,8H2,1-3H3,(H2,16,17)(H,18,19,20)
InChIKeyIJKJGTUTMKJIDG-UHFFFAOYSA-N
MW352.42 g/mol
LogP1.13
Rot. Bonds7

About (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate

(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (PubChem CID 135729722) has the molecular formula C15H20N4O4S and a molecular weight of 352.42 g/mol. Its IUPAC name is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.

Molecular Properties

Compound Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
PubChem CID135729722
Molecular FormulaC15H20N4O4S
Molecular Weight352.42 g/mol
Exact Mass352.12
IUPAC Name(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
SMILESCOCC/N=C(\N)SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1
InChIInChI=1S/C15H20N4O4S/c1-21-5-4-17-15(16)24-8-13-18-10-7-12(23-3)11(22-2)6-9(10)14(20)19-13/h6-7H,4-5,8H2,1-3H3,(H2,16,17)(H,18,19,20)
InChIKeyIJKJGTUTMKJIDG-UHFFFAOYSA-N
XLogP1.13
TPSA111.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 136579354
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate;hydrochloride
CID 136579353
methyl 4-oxo-2-[(N'-propylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729701
6-ethoxy-2-ethyl-7-methoxy-3H-quinazolin-4-one
CID 137010023
6,7-dimethoxy-2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135718128
2-[[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135519701
2-(cyclopropylmethyl)-6,7-dimethoxy-3H-quinazolin-4-one
CID 136640407
diaminomethylidene-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)azanium
CID 135449625
6,7-dimethoxy-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135715079
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135746075
2-[[ethyl(pyrimidin-2-yl)amino]methyl]-6,7-dimethoxy-3H-quinazolin-4-one
CID 135697707

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The IUPAC name of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate (CID 135729722) is (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate.
What is the SMILES notation for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The canonical SMILES for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is COCC/N=C(\N)SCc1nc2cc(OC)c(OC)cc2c(=O)[nH]1.
What is the InChIKey of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
The InChIKey is IJKJGTUTMKJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4S/c1-21-5-4-17-15(16)24-8-13-18-10-7-12(23-3)11(22-2)6-9(10)14(20)19-13/h6-7H,4-5,8H2,1-3H3,(H2,16,17)(H,18,19,20).
What are the key properties of (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate?
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate has a molecular weight of 352.42 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate is sourced from PubChem (CID 135729722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).