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

C24H21N3O3S — CID 4265600

IUPACN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-14-4-7-16(8-5-14)22(28)27-24(31)26-19-12-17(9-6-15(19)2)23-25-20-13-18(29-3)10-11-21(20)30-23/h4-13H,1-3H3,(H2,26,27,28,31)
InChIKeyNETRHBYJFCLOSO-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.25
Rot. Bonds4

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

N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 4265600) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
PubChem CID4265600
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC NameN-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1
InChIInChI=1S/C24H21N3O3S/c1-14-4-7-16(8-5-14)22(28)27-24(31)26-19-12-17(9-6-15(19)2)23-25-20-13-18(29-3)10-11-21(20)30-23/h4-13H,1-3H3,(H2,26,27,28,31)
InChIKeyNETRHBYJFCLOSO-UHFFFAOYSA-N
XLogP5.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.25
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

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
2,3,5,6-tetrafluoro-4-methoxy-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17315605
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
2-fluoro-N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 4270396
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
2-methoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 22779464
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 3408044
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-fluorobenzamide
CID 1209262
N-[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]-4-(2-methylpropoxy)benzamide
CID 5027281
N-[[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17092510

Frequently Asked Questions

What is the IUPAC name of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide (CID 4265600) is N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide is COc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)c4ccc(C)cc4)c3)nc2c1.
What is the InChIKey of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is NETRHBYJFCLOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-14-4-7-16(8-5-14)22(28)27-24(31)26-19-12-17(9-6-15(19)2)23-25-20-13-18(29-3)10-11-21(20)30-23/h4-13H,1-3H3,(H2,26,27,28,31).
What are the key properties of N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide?
N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 431.52 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4265600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).