4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

C24H21N3O2S — CID 1496908

IUPAC4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1
InChIInChI=1S/C24H21N3O2S/c1-14-4-8-17(9-5-14)22(28)27-24(30)26-20-13-18(10-7-16(20)3)23-25-19-11-6-15(2)12-21(19)29-23/h4-13H,1-3H3,(H2,26,27,28,30)
InChIKeyVMDNJSLPEFUNAW-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.55
Rot. Bonds3

About 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide

4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (PubChem CID 1496908) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
PubChem CID1496908
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1
InChIInChI=1S/C24H21N3O2S/c1-14-4-8-17(9-5-14)22(28)27-24(30)26-20-13-18(10-7-16(20)3)23-25-19-11-6-15(2)12-21(19)29-23/h4-13H,1-3H3,(H2,26,27,28,30)
InChIKeyVMDNJSLPEFUNAW-UHFFFAOYSA-N
XLogP5.55
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.55
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]benzamide
CID 17092510
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
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-[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]pyridine-4-carboxamide
CID 3137642
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
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
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
3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17114979
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
CID 73254672

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide (CID 1496908) is 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(-c3nc4ccc(C)cc4o3)ccc2C)cc1.
What is the InChIKey of 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is VMDNJSLPEFUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-14-4-8-17(9-5-14)22(28)27-24(30)26-20-13-18(10-7-16(20)3)23-25-19-11-6-15(2)12-21(19)29-23/h4-13H,1-3H3,(H2,26,27,28,30).
What are the key properties of 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide?
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1496908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).