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

C24H21N3O2S — CID 1048278

IUPACN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1
InChIInChI=1S/C24H21N3O2S/c1-3-16-8-13-21-20(14-16)26-23(29-21)17-9-11-18(12-10-17)25-24(30)27-22(28)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3,(H2,25,27,28,30)
InChIKeyNMDCENBTMXSYPQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.49
Rot. Bonds4

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

N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 1048278) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID1048278
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1
InChIInChI=1S/C24H21N3O2S/c1-3-16-8-13-21-20(14-16)26-23(29-21)17-9-11-18(12-10-17)25-24(30)27-22(28)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3,(H2,25,27,28,30)
InChIKeyNMDCENBTMXSYPQ-UHFFFAOYSA-N
XLogP5.49
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.49
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

2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 1048259
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]naphthalene-1-carboxamide
CID 135718020
2-methyl-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 698044
N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 40573554
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylbenzamide
CID 1009733
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 2279693
N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 5144160
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-2-fluorobenzamide
CID 23095673
4-ethyl-N-[[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17315194

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide (CID 1048278) is N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccccc4C)cc3)nc2c1.
What is the InChIKey of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is NMDCENBTMXSYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-3-16-8-13-21-20(14-16)26-23(29-21)17-9-11-18(12-10-17)25-24(30)27-22(28)19-7-5-4-6-15(19)2/h4-14H,3H2,1-2H3,(H2,25,27,28,30).
What are the key properties of N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 415.52 g/mol, XLogP of 5.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 1048278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).