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

C24H20FN3O2S — CID 17092519

IUPACN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)oc2cc1C
InChIInChI=1S/C24H20FN3O2S/c1-13-7-8-17(23-26-20-9-14(2)15(3)10-21(20)30-23)12-19(13)27-24(31)28-22(29)16-5-4-6-18(25)11-16/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyDZIPPBXJBFAKSG-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.69
Rot. Bonds3

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

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide (PubChem CID 17092519) 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]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
PubChem CID17092519
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)oc2cc1C
InChIInChI=1S/C24H20FN3O2S/c1-13-7-8-17(23-26-20-9-14(2)15(3)10-21(20)30-23)12-19(13)27-24(31)28-22(29)16-5-4-6-18(25)11-16/h4-12H,1-3H3,(H2,27,28,29,31)
InChIKeyDZIPPBXJBFAKSG-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'}

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Related Compounds

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 17092390
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2-fluorobenzamide
CID 3362946
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-fluorobenzamide
CID 5245089
N-[[5-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1496932
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]-3-fluorobenzamide?
The IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide (CID 17092519) is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide is Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4cccc(F)c4)c3)oc2cc1C.
What is the InChIKey of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide?
The InChIKey is DZIPPBXJBFAKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-13-7-8-17(23-26-20-9-14(2)15(3)10-21(20)30-23)12-19(13)27-24(31)28-22(29)16-5-4-6-18(25)11-16/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]-3-fluorobenzamide?
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-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]-3-fluorobenzamide is sourced from PubChem (CID 17092519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).