1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea

C24H21N5O2S — CID 35785421

IUPAC1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-26-21-10-6-5-9-20(21)23(31)29(16)19-13-11-18(12-14-19)22(30)27-28-24(32)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,30)(H2,25,28,32)
InChIKeyVIVZBUPSCVWYGH-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.00
Rot. Bonds4

About 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea

1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea (PubChem CID 35785421) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea
PubChem CID35785421
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea
SMILESCc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C24H21N5O2S/c1-16-26-21-10-6-5-9-20(21)23(31)29(16)19-13-11-18(12-14-19)22(30)27-28-24(32)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,30)(H2,25,28,32)
InChIKeyVIVZBUPSCVWYGH-UHFFFAOYSA-N
XLogP3.00
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.00
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-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

N-[[4-(methoxymethyl)phenyl]methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 46415784
2-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]benzamide
CID 9399217
N-benzyl-N-ethyl-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 39776780
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 31653712
N-[2-(3-chlorophenyl)ethyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 55368453
4-methyl-N-[4-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzamide
CID 7294843
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 86878908
ethyl 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 744635
N-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 40953027
N-(2-ethyl-3-hydroxy-2-methylbutyl)-4-(2-methyl-4-oxoquinazolin-3-yl)benzamide
CID 71910593
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(2-methylpropanoylamino)phenyl]benzamide
CID 39777242
4-(2-methyl-4-oxoquinazolin-3-yl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 39776766

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea (CID 35785421) is 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea is Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea?
The InChIKey is VIVZBUPSCVWYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-16-26-21-10-6-5-9-20(21)23(31)29(16)19-13-11-18(12-14-19)22(30)27-28-24(32)25-15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,27,30)(H2,25,28,32).
What are the key properties of 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea?
1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea has a molecular weight of 443.53 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(2-methyl-4-oxoquinazolin-3-yl)benzoyl]amino]thiourea is sourced from PubChem (CID 35785421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).