(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide

C16H15BrN4OS — CID 3046101

IUPAC(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14N4OS.BrH/c17-16(18)22-10-14-19-13-9-5-4-8-12(13)15(21)20(14)11-6-2-1-3-7-11;/h1-9H,10H2,(H3,17,18);1H
InChIKeyKUMOMJZUDAOEJK-UHFFFAOYSA-N
MW391.29 g/mol
LogP3.09
Rot. Bonds3

About (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide

(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide (PubChem CID 3046101) has the molecular formula C16H15BrN4OS and a molecular weight of 391.29 g/mol. Its IUPAC name is (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide.

Molecular Properties

Compound Name(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide
PubChem CID3046101
Molecular FormulaC16H15BrN4OS
Molecular Weight391.29 g/mol
Exact Mass390.01
IUPAC Name(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide
SMILESBr.[H]/N=C(\N)SCc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C16H14N4OS.BrH/c17-16(18)22-10-14-19-13-9-5-4-8-12(13)15(21)20(14)11-6-2-1-3-7-11;/h1-9H,10H2,(H3,17,18);1H
InChIKeyKUMOMJZUDAOEJK-UHFFFAOYSA-N
XLogP3.09
TPSA84.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide?
The IUPAC name of (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide (CID 3046101) is (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide.
What is the SMILES notation for (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide?
The canonical SMILES for (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide is Br.[H]/N=C(\N)SCc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide?
The InChIKey is KUMOMJZUDAOEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS.BrH/c17-16(18)22-10-14-19-13-9-5-4-8-12(13)15(21)20(14)11-6-2-1-3-7-11;/h1-9H,10H2,(H3,17,18);1H.
What are the key properties of (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide?
(4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide has a molecular weight of 391.29 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenylquinazolin-2-yl)methyl carbamimidothioate;hydrobromide is sourced from PubChem (CID 3046101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).