(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate

C10H11BrN6S — CID 142319905

IUPAC(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate
SMILESCN(N)/C(=N\N)Sc1ncnc2ccc(Br)cc12
InChIInChI=1S/C10H11BrN6S/c1-17(13)10(16-12)18-9-7-4-6(11)2-3-8(7)14-5-15-9/h2-5H,12-13H2,1H3/b16-10+
InChIKeyMGANYGYNZJGGER-MHWRWJLKSA-N
MW327.21 g/mol
LogP1.52
Rot. Bonds1

About (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate

(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate (PubChem CID 142319905) has the molecular formula C10H11BrN6S and a molecular weight of 327.21 g/mol. Its IUPAC name is (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate.

Molecular Properties

Compound Name(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate
PubChem CID142319905
Molecular FormulaC10H11BrN6S
Molecular Weight327.21 g/mol
Exact Mass325.99
IUPAC Name(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate
SMILESCN(N)/C(=N\N)Sc1ncnc2ccc(Br)cc12
InChIInChI=1S/C10H11BrN6S/c1-17(13)10(16-12)18-9-7-4-6(11)2-3-8(7)14-5-15-9/h2-5H,12-13H2,1H3/b16-10+
InChIKeyMGANYGYNZJGGER-MHWRWJLKSA-N
XLogP1.52
TPSA93.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate with MolForge

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Related Compounds

6-bromo-4-pyridin-2-ylsulfanylquinazoline
CID 21002564
3-(6-bromoquinazolin-4-yl)sulfanylpropane-1,2-diol
CID 21002563
6-bromo-4-chloroquinazoline;hydrochloride
CID 75529861
4-(6-bromoquinazolin-4-yl)iminobut-2-en-2-amine
CID 173487833
6-bromo-N-(2-methyl-2-methylsulfanylpropyl)quinazolin-4-amine
CID 133327454
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
3-[(6-bromoquinazolin-4-yl)-methylamino]propanenitrile
CID 133370502
2-[(6-bromoquinazolin-4-yl)-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 86946093
2-(6-fluoroquinazolin-4-yl)sulfanyl-N,N-dimethylethanamine
CID 133429829
5-bromo-2-quinazolin-4-ylsulfanylaniline
CID 60893837
1-(5-bromo-2-quinazolin-4-ylsulfanylphenyl)ethanol
CID 82957654
5-[[(6-bromoquinazolin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 86816263

Frequently Asked Questions

What is the IUPAC name of (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate?
The IUPAC name of (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate (CID 142319905) is (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate.
What is the SMILES notation for (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate?
The canonical SMILES for (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate is CN(N)/C(=N\N)Sc1ncnc2ccc(Br)cc12.
What is the InChIKey of (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate?
The InChIKey is MGANYGYNZJGGER-MHWRWJLKSA-N. The full InChI is InChI=1S/C10H11BrN6S/c1-17(13)10(16-12)18-9-7-4-6(11)2-3-8(7)14-5-15-9/h2-5H,12-13H2,1H3/b16-10+.
What are the key properties of (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate?
(6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate has a molecular weight of 327.21 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromoquinazolin-4-yl) N,N'-diamino-N-methylcarbamimidothioate is sourced from PubChem (CID 142319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).