N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide

C24H20N4O4S — CID 2901502

IUPACN-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
SMILESCCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1
InChIInChI=1S/C24H20N4O4S/c1-3-15-5-11-21-20(12-15)25-23(32-21)17-6-4-14(2)19(13-17)26-24(33)27-22(29)16-7-9-18(10-8-16)28(30)31/h4-13H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyUSOXIKYWSNVUSX-UHFFFAOYSA-N
MW460.52 g/mol
LogP5.40
Rot. Bonds5

About N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide

N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide (PubChem CID 2901502) has the molecular formula C24H20N4O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
PubChem CID2901502
Molecular FormulaC24H20N4O4S
Molecular Weight460.52 g/mol
Exact Mass460.12
IUPAC NameN-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide
SMILESCCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1
InChIInChI=1S/C24H20N4O4S/c1-3-15-5-11-21-20(12-15)25-23(32-21)17-6-4-14(2)19(13-17)26-24(33)27-22(29)16-7-9-18(10-8-16)28(30)31/h4-13H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyUSOXIKYWSNVUSX-UHFFFAOYSA-N
XLogP5.40
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.52
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 1138942
4-tert-butyl-N-[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 23733257
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
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
N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315216
5-(2,3-dichlorophenyl)-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 2066705
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4027853
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide (CID 2901502) is N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide is CCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc([N+](=O)[O-])cc4)c3)nc2c1.
What is the InChIKey of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
The InChIKey is USOXIKYWSNVUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S/c1-3-15-5-11-21-20(12-15)25-23(32-21)17-6-4-14(2)19(13-17)26-24(33)27-22(29)16-7-9-18(10-8-16)28(30)31/h4-13H,3H2,1-2H3,(H2,26,27,29,33).
What are the key properties of N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide?
N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide has a molecular weight of 460.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 2901502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).