4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide

C17H15N3O3S — CID 11405099

IUPAC4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3cc(C)ccc3o2)cc1
InChIInChI=1S/C17H15N3O3S/c1-10-3-8-14-13(9-10)18-16(23-14)20-17(24)19-15(21)11-4-6-12(22-2)7-5-11/h3-9H,1-2H3,(H2,18,19,20,21,24)
InChIKeyGUXSVWNGULDEHI-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.27
Rot. Bonds3

About 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide

4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide (PubChem CID 11405099) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide
PubChem CID11405099
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2nc3cc(C)ccc3o2)cc1
InChIInChI=1S/C17H15N3O3S/c1-10-3-8-14-13(9-10)18-16(23-14)20-17(24)19-15(21)11-4-6-12(22-2)7-5-11/h3-9H,1-2H3,(H2,18,19,20,21,24)
InChIKeyGUXSVWNGULDEHI-UHFFFAOYSA-N
XLogP3.27
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
N-[(6-acetamido-1,3-benzoxazol-2-yl)carbamothioyl]-3,5-dimethoxybenzamide
CID 3897977
4-tert-butyl-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4027853
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
N-[[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17113508
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 54859298
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-nitrobenzamide
CID 2277168

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide (CID 11405099) is 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2nc3cc(C)ccc3o2)cc1.
What is the InChIKey of 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide?
The InChIKey is GUXSVWNGULDEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-10-3-8-14-13(9-10)18-16(23-14)20-17(24)19-15(21)11-4-6-12(22-2)7-5-11/h3-9H,1-2H3,(H2,18,19,20,21,24).
What are the key properties of 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide?
4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide has a molecular weight of 341.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(5-methyl-1,3-benzoxazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 11405099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).