N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide

C24H20FN3O2S — CID 1209262

IUPACN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)oc2cc1C
InChIInChI=1S/C24H20FN3O2S/c1-13-4-5-17(23-26-20-10-14(2)15(3)11-21(20)30-23)12-19(13)27-24(31)28-22(29)16-6-8-18(25)9-7-16/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyCUKQEJLGGVIWAQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.69
Rot. Bonds3

About N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide (PubChem CID 1209262) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
PubChem CID1209262
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)oc2cc1C
InChIInChI=1S/C24H20FN3O2S/c1-13-4-5-17(23-26-20-10-14(2)15(3)11-21(20)30-23)12-19(13)27-24(31)28-22(29)16-6-8-18(25)9-7-16/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyCUKQEJLGGVIWAQ-UHFFFAOYSA-N
XLogP5.69
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide 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-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 17092519
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1496932
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 17092390
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4027853
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779097

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide (CID 1209262) is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide is Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(F)cc4)c3)oc2cc1C.
What is the InChIKey of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide?
The InChIKey is CUKQEJLGGVIWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-13-4-5-17(23-26-20-10-14(2)15(3)11-21(20)30-23)12-19(13)27-24(31)28-22(29)16-6-8-18(25)9-7-16/h4-12H,1-3H3,(H2,27,28,29,31).
What are the key properties of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide?
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide has a molecular weight of 433.51 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 1209262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).