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

C24H21N3O2S — CID 17092510

IUPACN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4)c3)oc2cc1C
InChIInChI=1S/C24H21N3O2S/c1-14-9-10-18(23-25-20-11-15(2)16(3)12-21(20)29-23)13-19(14)26-24(30)27-22(28)17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,26,27,28,30)
InChIKeyMRHFNDQSJXPXRM-UHFFFAOYSA-N
MW415.52 g/mol
LogP5.55
Rot. Bonds3

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

N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (PubChem CID 17092510) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
PubChem CID17092510
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC NameN-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
SMILESCc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4)c3)oc2cc1C
InChIInChI=1S/C24H21N3O2S/c1-14-9-10-18(23-25-20-11-15(2)16(3)12-21(20)29-23)13-19(14)26-24(30)27-22(28)17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,26,27,28,30)
InChIKeyMRHFNDQSJXPXRM-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]-4-fluorobenzamide
CID 1209262
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-fluorobenzamide
CID 17092519
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
CID 4265600
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 5014240
3-bromo-N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-methoxybenzamide
CID 3327484
N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 17092390
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
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
3-bromo-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]benzamide
CID 17092399

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide (CID 17092510) is N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is Cc1cc2nc(-c3ccc(C)c(NC(=S)NC(=O)c4ccccc4)c3)oc2cc1C.
What is the InChIKey of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
The InChIKey is MRHFNDQSJXPXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-14-9-10-18(23-25-20-11-15(2)16(3)12-21(20)29-23)13-19(14)26-24(30)27-22(28)17-7-5-4-6-8-17/h4-13H,1-3H3,(H2,26,27,28,30).
What are the key properties of N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide?
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]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 N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17092510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).