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

C13H12Br2N4OS — CID 135872918

IUPAC(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate
SMILESN/C(=N\C1CC1)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C13H12Br2N4OS/c14-6-3-8-11(9(15)4-6)18-10(19-12(8)20)5-21-13(16)17-7-1-2-7/h3-4,7H,1-2,5H2,(H2,16,17)(H,18,19,20)
InChIKeyOFLRNGRHFUWRML-UHFFFAOYSA-N
MW432.14 g/mol
LogP3.16
Rot. Bonds3

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

(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate (PubChem CID 135872918) has the molecular formula C13H12Br2N4OS and a molecular weight of 432.14 g/mol. Its IUPAC name is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate.

Molecular Properties

Compound Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate
PubChem CID135872918
Molecular FormulaC13H12Br2N4OS
Molecular Weight432.14 g/mol
Exact Mass429.91
IUPAC Name(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate
SMILESN/C(=N\C1CC1)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C13H12Br2N4OS/c14-6-3-8-11(9(15)4-6)18-10(19-12(8)20)5-21-13(16)17-7-1-2-7/h3-4,7H,1-2,5H2,(H2,16,17)(H,18,19,20)
InChIKeyOFLRNGRHFUWRML-UHFFFAOYSA-N
XLogP3.16
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.14
LogP ≤ 53.16
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'-methylcarbamimidothioate
CID 135729755
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
6,8-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
2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one
CID 137187019
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
6-bromo-2-(chloromethyl)-8-methyl-3H-quinazolin-4-one
CID 136862960

Frequently Asked Questions

What is the IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate?
The IUPAC name of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate (CID 135872918) is (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate.
What is the SMILES notation for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate?
The canonical SMILES for (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate is N/C(=N\C1CC1)SCc1nc2c(Br)cc(Br)cc2c(=O)[nH]1.
What is the InChIKey of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate?
The InChIKey is OFLRNGRHFUWRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4OS/c14-6-3-8-11(9(15)4-6)18-10(19-12(8)20)5-21-13(16)17-7-1-2-7/h3-4,7H,1-2,5H2,(H2,16,17)(H,18,19,20).
What are the key properties of (6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate?
(6,8-dibromo-4-oxo-3H-quinazolin-2-yl)methyl N'-cyclopropylcarbamimidothioate has a molecular weight of 432.14 g/mol, XLogP of 3.16, 3 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'-cyclopropylcarbamimidothioate is sourced from PubChem (CID 135872918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).