(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate

C11H10Br2N4OS — CID 135729755

IUPAC(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C11H10Br2N4OS/c1-15-11(14)19-4-8-16-9-6(10(18)17-8)2-5(12)3-7(9)13/h2-3H,4H2,1H3,(H2,14,15)(H,16,17,18)
InChIKeyWFAMZZCHLZOOLY-UHFFFAOYSA-N
MW406.10 g/mol
LogP2.63
Rot. Bonds2

About (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate

(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate (PubChem CID 135729755) has the molecular formula C11H10Br2N4OS and a molecular weight of 406.10 g/mol. Its IUPAC name is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate
PubChem CID135729755
Molecular FormulaC11H10Br2N4OS
Molecular Weight406.10 g/mol
Exact Mass403.89
IUPAC Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C11H10Br2N4OS/c1-15-11(14)19-4-8-16-9-6(10(18)17-8)2-5(12)3-7(9)13/h2-3H,4H2,1H3,(H2,14,15)(H,16,17,18)
InChIKeyWFAMZZCHLZOOLY-UHFFFAOYSA-N
XLogP2.63
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.10
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate
CID 135872918
6,8-dibromo-2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135781280
2-[(4-acetylpiperazin-1-yl)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135600489
6,8-dibromo-2-[(1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135812566
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl 2,4-dihydroxybenzoate
CID 135850158
2-[(benzhydrylamino)methyl]-6,8-dibromo-3H-quinazolin-4-one
CID 135457231
6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
CID 136862960
6,8-dibromo-2-(trifluoromethyl)-3H-quinazolin-4-one
CID 154222644
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
6,8-dibromo-2-[[(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl-(furan-2-ylmethyl)amino]methyl]-3H-quinazolin-4-one
CID 135812565
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729722

Frequently Asked Questions

What is the IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate?
The IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate (CID 135729755) is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate.
What is the SMILES notation for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate?
The canonical SMILES for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate is C/N=C(\N)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1.
What is the InChIKey of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate?
The InChIKey is WFAMZZCHLZOOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N4OS/c1-15-11(14)19-4-8-16-9-6(10(18)17-8)2-5(12)3-7(9)13/h2-3H,4H2,1H3,(H2,14,15)(H,16,17,18).
What are the key properties of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate?
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate has a molecular weight of 406.10 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-methylcarbamimidothioate is sourced from PubChem (CID 135729755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).