1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea

C25H22FN5O2S — CID 154992017

IUPAC1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea
SMILESCN1C(=O)C(C)(NC(=S)NNC(=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22FN5O2S/c1-25(28-24(34)30-29-22(32)17-12-14-18(26)15-13-17)23(33)31(2)20-11-7-6-10-19(20)21(27-25)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,29,32)(H2,28,30,34)
InChIKeyWFUNJYWAMVMTNU-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.16
Rot. Bonds3

About 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea

1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea (PubChem CID 154992017) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea
PubChem CID154992017
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea
SMILESCN1C(=O)C(C)(NC(=S)NNC(=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H22FN5O2S/c1-25(28-24(34)30-29-22(32)17-12-14-18(26)15-13-17)23(33)31(2)20-11-7-6-10-19(20)21(27-25)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,29,32)(H2,28,30,34)
InChIKeyWFUNJYWAMVMTNU-UHFFFAOYSA-N
XLogP3.16
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)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

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea?
The IUPAC name of 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea (CID 154992017) is 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea?
The canonical SMILES for 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea is CN1C(=O)C(C)(NC(=S)NNC(=O)c2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea?
The InChIKey is WFUNJYWAMVMTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-25(28-24(34)30-29-22(32)17-12-14-18(26)15-13-17)23(33)31(2)20-11-7-6-10-19(20)21(27-25)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,29,32)(H2,28,30,34).
What are the key properties of 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea?
1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea has a molecular weight of 475.55 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl)-3-[(4-fluorobenzoyl)amino]thiourea is sourced from PubChem (CID 154992017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).