N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide

C24H21N3O4S — CID 73254672

IUPACN-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3o2)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-14-4-6-15(7-5-14)22(28)27-24(32)25-17-9-10-18-20(13-17)31-23(26-18)16-8-11-19(29-2)21(12-16)30-3/h4-13H,1-3H3,(H2,25,27,28,32)
InChIKeyUOBLUQXGQGWSFA-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.95
Rot. Bonds5

About N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide

N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide (PubChem CID 73254672) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
PubChem CID73254672
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC NameN-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3o2)cc1OC
InChIInChI=1S/C24H21N3O4S/c1-14-4-6-15(7-5-14)22(28)27-24(32)25-17-9-10-18-20(13-17)31-23(26-18)16-8-11-19(29-2)21(12-16)30-3/h4-13H,1-3H3,(H2,25,27,28,32)
InChIKeyUOBLUQXGQGWSFA-UHFFFAOYSA-N
XLogP4.95
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-methoxy-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279804
3-bromo-4-methoxy-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2281382
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
4-methyl-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496908
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771
3,4-dimethoxy-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1114227
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[(2-phenyl-1,3-benzoxazol-6-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 71677296
5-bromo-2-chloro-N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17128584

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide (CID 73254672) is N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide is COc1ccc(-c2nc3ccc(NC(=S)NC(=O)c4ccc(C)cc4)cc3o2)cc1OC.
What is the InChIKey of N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide?
The InChIKey is UOBLUQXGQGWSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-14-4-6-15(7-5-14)22(28)27-24(32)25-17-9-10-18-20(13-17)31-23(26-18)16-8-11-19(29-2)21(12-16)30-3/h4-13H,1-3H3,(H2,25,27,28,32).
What are the key properties of N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide?
N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide has a molecular weight of 447.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-6-yl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 73254672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).