1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea

C18H15Br2N5O2S — CID 164622762

IUPAC1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H15Br2N5O2S/c1-10-21-16-13(7-11(19)8-14(16)20)17(27)25(10)9-15(26)23-24-18(28)22-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28)
InChIKeyMNQXUAKHVQGBBP-UHFFFAOYSA-N
MW525.23 g/mol
LogP3.25
Rot. Bonds3

About 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea

1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea (PubChem CID 164622762) has the molecular formula C18H15Br2N5O2S and a molecular weight of 525.23 g/mol. Its IUPAC name is 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea
PubChem CID164622762
Molecular FormulaC18H15Br2N5O2S
Molecular Weight525.23 g/mol
Exact Mass522.93
IUPAC Name1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea
SMILESCc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)NNC(=S)Nc1ccccc1
InChIInChI=1S/C18H15Br2N5O2S/c1-10-21-16-13(7-11(19)8-14(16)20)17(27)25(10)9-15(26)23-24-18(28)22-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28)
InChIKeyMNQXUAKHVQGBBP-UHFFFAOYSA-N
XLogP3.25
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.23
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea 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 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea (CID 164622762) is 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea is Cc1nc2c(Br)cc(Br)cc2c(=O)n1CC(=O)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea?
The InChIKey is MNQXUAKHVQGBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2N5O2S/c1-10-21-16-13(7-11(19)8-14(16)20)17(27)25(10)9-15(26)23-24-18(28)22-12-5-3-2-4-6-12/h2-8H,9H2,1H3,(H,23,26)(H2,22,24,28).
What are the key properties of 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea?
1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea has a molecular weight of 525.23 g/mol, XLogP of 3.25, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 164622762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).